Nd2(Mo3Se4)5

传统材料 TRA

MP-ID: mp-685251 · 空间群: P-1 (#2)

Materials Project API

基础信息

化学式

Nd2(Mo3Se4)5

MP-ID

mp-685251

元素数

位点数

148

密度

6.9264

g/cm³

体积

3,171.10

Å³

晶胞参数 a

6.8359

晶胞参数 b

68.1283

晶胞参数 c

9.7297

α 角

44.43

β 角

88.45

γ 角

88.85

空间群

P-1

点群

-1

晶体系统

Triclinic

Bravais 格子

稳定性

堆积分数

能量属性

形成能/原子

-0.76882

eV/atom

能量/原子

-20.66468

eV/atom

凸包距离

0.0441

eV/atom

未修正能量

-7.2183

eV/atom

体积/原子

21.43

Å³

c/a 比

1.4233

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

总磁矩

0.0947

μB

磁有序

磁性位点数

磁化强度/体积

0.000030

μB/Å³

弹性属性

弹性数据暂不开放

特征分析

元素组成（原子分数）

组成信息

主元 / 基质元素

Se · 0.541

元素家族

N/A

溶质分数

0.459

间隙分数

0.000

ROM 混合特征雷达

评级与分类

评级 Tier

评分

0.555

家族

Se-rich Multi-Component

基质元素

Se · 0.541

关联任务

关联的计算任务 ID（1 个）

aaabmzrv

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-685251

参考引用

The crystal structure and related material properties of Nd2(Mo3Se4)5 were obtained from the Materials Project database (MP-ID: mp-685251, database version v2026.04.13).

文献引用

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# generated using pymatgen
data_Nd2(Mo3Se4)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83592861
_cell_length_b   68.12833803
_cell_length_c   9.72972970
_cell_angle_alpha   44.43271048
_cell_angle_beta   88.45478094
_cell_angle_gamma   88.85491840
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2(Mo3Se4)5
_chemical_formula_sum   'Nd8 Mo60 Se80'
_cell_volume   3171.10088665
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Nd  Nd0  1  0.00000000  0.10000000  0.00000000  1.0
  Nd  Nd1  1  0.99967323  0.29975731  0.00129042  1.0
  Nd  Nd2  1  0.99973401  0.39990620  0.00056343  1.0
  Nd  Nd3  1  0.00001434  0.50000535  0.99998455  1.0
  Nd  Nd4  1  0.00000000  0.60000000  0.00000000  1.0
  Nd  Nd5  1  0.99998566  0.69999465  0.00001545  1.0
  Nd  Nd6  1  0.00026599  0.80009380  0.99943657  1.0
  Nd  Nd7  1  0.00032677  0.90024269  0.99870958  1.0
  Mo  Mo8  1  0.23152609  0.08633392  0.56023912  1.0
  Mo  Mo9  1  0.23458945  0.18643587  0.55776224  1.0
  Mo  Mo10  1  0.23327618  0.28603334  0.56099256  1.0
  Mo  Mo11  1  0.23466613  0.38625113  0.56053786  1.0
  Mo  Mo12  1  0.23480234  0.48626716  0.56053583  1.0
  Mo  Mo13  1  0.23475363  0.58626508  0.56054716  1.0
  Mo  Mo14  1  0.23478515  0.68626526  0.56054078  1.0
  Mo  Mo15  1  0.23465826  0.78627920  0.56052158  1.0
  Mo  Mo16  1  0.23358325  0.88652319  0.56008634  1.0
  Mo  Mo17  1  0.42464606  0.03211417  0.23503856  1.0
  Mo  Mo18  1  0.23446612  0.98648026  0.55760843  1.0
  Mo  Mo19  1  0.42267035  0.13251861  0.23617567  1.0
  Mo  Mo20  1  0.44341055  0.01864388  0.57871975  1.0
  Mo  Mo21  1  0.42483626  0.23208431  0.23499431  1.0
  Mo  Mo22  1  0.43926063  0.11891087  0.57602224  1.0
  Mo  Mo23  1  0.42413965  0.33231046  0.23684858  1.0
  Mo  Mo24  1  0.44329129  0.21858241  0.57918789  1.0
  Mo  Mo25  1  0.42375796  0.43239712  0.23643001  1.0
  Mo  Mo26  1  0.44025890  0.31867995  0.57736504  1.0
  Mo  Mo27  1  0.42371544  0.53239873  0.23652462  1.0
  Mo  Mo28  1  0.43989514  0.41870706  0.57705096  1.0
  Mo  Mo29  1  0.42368942  0.63239602  0.23652017  1.0
  Mo  Mo30  1  0.43984813  0.51870849  0.57701294  1.0
  Mo  Mo31  1  0.42368288  0.73238600  0.23660110  1.0
  Mo  Mo32  1  0.43981771  0.61870678  0.57700476  1.0
  Mo  Mo33  1  0.56073937  0.08108913  0.42397776  1.0
  Mo  Mo34  1  0.42368250  0.83239192  0.23654282  1.0
  Mo  Mo35  1  0.43978913  0.71870572  0.57699431  1.0
  Mo  Mo36  1  0.55658945  0.18135612  0.42128025  1.0
  Mo  Mo37  1  0.42227681  0.93260927  0.23593112  1.0
  Mo  Mo38  1  0.57732965  0.06748139  0.76382433  1.0
  Mo  Mo39  1  0.43982989  0.81871531  0.57694787  1.0
  Mo  Mo40  1  0.56159528  0.28107694  0.42466647  1.0
  Mo  Mo41  1  0.57535394  0.16788583  0.76496144  1.0
  Mo  Mo42  1  0.43840472  0.91892306  0.57533353  1.0
  Mo  Mo43  1  0.56017011  0.38128469  0.42305213  1.0
  Mo  Mo44  1  0.57772319  0.26739073  0.76406888  1.0
  Mo  Mo45  1  0.56021087  0.48129428  0.42300569  1.0
  Mo  Mo46  1  0.57631750  0.36760808  0.76345718  1.0
  Mo  Mo47  1  0.56018229  0.58129322  0.42299524  1.0
  Mo  Mo48  1  0.57631712  0.46761400  0.76339890  1.0
  Mo  Mo49  1  0.56015187  0.68129151  0.42298706  1.0
  Mo  Mo50  1  0.57631058  0.56760398  0.76347983  1.0
  Mo  Mo51  1  0.56010486  0.78129294  0.42294904  1.0
  Mo  Mo52  1  0.57628456  0.66760127  0.76347538  1.0
  Mo  Mo53  1  0.55974110  0.88132005  0.42263496  1.0
  Mo  Mo54  1  0.57624204  0.76760288  0.76356999  1.0
  Mo  Mo55  1  0.55670871  0.98141759  0.42081211  1.0
  Mo  Mo56  1  0.57586035  0.86768954  0.76315142  1.0
  Mo  Mo57  1  0.76541055  0.01356413  0.44223776  1.0
  Mo  Mo58  1  0.57516374  0.96791569  0.76500569  1.0
  Mo  Mo59  1  0.76847391  0.11366608  0.43976088  1.0
  Mo  Mo60  1  0.76553388  0.21351974  0.44239157  1.0
  Mo  Mo61  1  0.76641675  0.31347681  0.43991366  1.0
  Mo  Mo62  1  0.76534174  0.41372080  0.43947842  1.0
  Mo  Mo63  1  0.76521485  0.51373474  0.43945922  1.0
  Mo  Mo64  1  0.76524637  0.61373492  0.43945284  1.0
  Mo  Mo65  1  0.76519766  0.71373284  0.43946417  1.0
  Mo  Mo66  1  0.76533387  0.81374887  0.43946214  1.0
  Mo  Mo67  1  0.76672382  0.91396666  0.43900744  1.0
  Se  Se68  1  0.12170272  0.03772490  0.37776341  1.0
  Se  Se69  1  0.12283653  0.13728734  0.37697885  1.0
  Se  Se70  1  0.12188955  0.23773961  0.37758973  1.0
  Se  Se71  1  0.12240429  0.33796435  0.37535986  1.0
  Se  Se72  1  0.12180823  0.43795283  0.37494508  1.0
  Se  Se73  1  0.12173484  0.53795895  0.37487722  1.0
  Se  Se74  1  0.12171217  0.63795149  0.37490903  1.0
  Se  Se75  1  0.24133126  0.09973138  0.24184585  1.0
  Se  Se76  1  0.12171904  0.73793962  0.37496699  1.0
  Se  Se77  1  0.23626176  0.20003890  0.23668282  1.0
  Se  Se78  1  0.24366808  0.07445610  0.87835746  1.0
  Se  Se79  1  0.12163159  0.83791928  0.37517414  1.0
  Se  Se80  1  0.24112045  0.29984467  0.24159947  1.0
  Se  Se81  1  0.25040438  0.17463193  0.87689668  1.0
  Se  Se82  1  0.12232784  0.93741579  0.37571971  1.0
  Se  Se83  1  0.24060214  0.39992991  0.24125700  1.0
  Se  Se84  1  0.24382833  0.27464030  0.87730685  1.0
  Se  Se85  1  0.24084033  0.49991420  0.24121632  1.0
  Se  Se86  1  0.24500759  0.37470917  0.87796818  1.0
  Se  Se87  1  0.24081976  0.59990763  0.24125518  1.0
  Se  Se88  1  0.24525064  0.47472673  0.87794401  1.0
  Se  Se89  1  0.24089023  0.69989611  0.24134138  1.0
  Se  Se90  1  0.24525199  0.57472153  0.87798060  1.0
  Se  Se91  1  0.24094520  0.79987300  0.24141001  1.0
  Se  Se92  1  0.37757508  0.03731231  0.75021414  1.0
  Se  Se93  1  0.24524047  0.67471393  0.87801887  1.0
  Se  Se94  1  0.24117709  0.89978314  0.24170785  1.0
  Se  Se95  1  0.37594414  0.13670070  0.75539502  1.0
  Se  Se96  1  0.24528490  0.77469182  0.87801210  1.0
  Se  Se97  1  0.23641532  0.99998157  0.23688995  1.0
  Se  Se98  1  0.37647180  0.23732202  0.75033200  1.0
  Se  Se99  1  0.24503921  0.87456421  0.87897470  1.0
  Se  Se100  1  0.37478023  0.33671764  0.75473904  1.0
  Se  Se101  1  0.25057107  0.97464498  0.87686431  1.0
  Se  Se102  1  0.37462538  0.43675542  0.75432537  1.0
  Se  Se103  1  0.37456486  0.53674958  0.75435269  1.0
  Se  Se104  1  0.37460184  0.63674477  0.75436458  1.0
  Se  Se105  1  0.37464463  0.73674909  0.75433388  1.0
  Se  Se106  1  0.37520775  0.83669519  0.75459848  1.0
  Se  Se107  1  0.37563757  0.93673369  0.75531815  1.0
  Se  Se108  1  0.62405586  0.06329930  0.24460498  1.0
  Se  Se109  1  0.62242492  0.16268769  0.24978586  1.0
  Se  Se110  1  0.62436243  0.26326631  0.24468185  1.0
  Se  Se111  1  0.62479225  0.36330481  0.24540152  1.0
  Se  Se112  1  0.62535537  0.46325091  0.24566612  1.0
  Se  Se113  1  0.62539816  0.56325523  0.24563542  1.0
  Se  Se114  1  0.74959562  0.02536807  0.12310332  1.0
  Se  Se115  1  0.62543514  0.66325042  0.24564731  1.0
  Se  Se116  1  0.75633192  0.12554390  0.12164254  1.0
  Se  Se117  1  0.62537462  0.76324458  0.24567463  1.0
  Se  Se118  1  0.76373824  0.99996110  0.76331718  1.0
  Se  Se119  1  0.74942893  0.22535502  0.12313569  1.0
  Se  Se120  1  0.62521977  0.86328236  0.24526096  1.0
  Se  Se121  1  0.75866874  0.10026862  0.75815415  1.0
  Se  Se122  1  0.75496079  0.32543579  0.12102530  1.0
  Se  Se123  1  0.62352820  0.96267798  0.24966800  1.0
  Se  Se124  1  0.76358468  0.20001843  0.76311005  1.0
  Se  Se125  1  0.75471510  0.42530818  0.12198790  1.0
  Se  Se126  1  0.75882291  0.30021686  0.75829215  1.0
  Se  Se127  1  0.75475953  0.52528607  0.12198113  1.0
  Se  Se128  1  0.75905480  0.40012700  0.75858999  1.0
  Se  Se129  1  0.75474801  0.62527847  0.12201940  1.0
  Se  Se130  1  0.75910977  0.50010389  0.75865862  1.0
  Se  Se131  1  0.75474936  0.72527327  0.12205599  1.0
  Se  Se132  1  0.75918024  0.60009237  0.75874482  1.0
  Se  Se133  1  0.87716347  0.06271266  0.62302115  1.0
  Se  Se134  1  0.75499241  0.82529083  0.12203182  1.0
  Se  Se135  1  0.75915967  0.70008580  0.75878368  1.0
  Se  Se136  1  0.87829728  0.16227510  0.62223659  1.0
  Se  Se137  1  0.75617167  0.92535970  0.12269315  1.0
  Se  Se138  1  0.75939786  0.80007009  0.75874300  1.0
  Se  Se139  1  0.87767216  0.26258421  0.62428029  1.0
  Se  Se140  1  0.75887955  0.90015533  0.75840053  1.0
  Se  Se141  1  0.87836841  0.36208072  0.62482586  1.0
  Se  Se142  1  0.87828096  0.46206038  0.62503301  1.0
  Se  Se143  1  0.87828783  0.56204851  0.62509097  1.0
  Se  Se144  1  0.87826516  0.66204105  0.62512278  1.0
  Se  Se145  1  0.87819177  0.76204717  0.62505492  1.0
  Se  Se146  1  0.87759571  0.86203565  0.62464014  1.0
  Se  Se147  1  0.87811045  0.96226039  0.62241027  1.0

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