基础信息
化学式
Nd2(Mo3Se4)5
MP-ID
mp-685251
元素数
3
位点数
148
密度
6.9264
g/cm³
体积
3,171.10
ų
晶胞参数 a
6.8359
Å
晶胞参数 b
68.1283
Å
晶胞参数 c
9.7297
Å
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
aP
稳定性
No
堆积分数
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 1.85 | 47.6947 | 59.8 | (0,1,0) |
| 3.71 | 23.8473 | 2.1 | (0,2,0) |
| 7.41 | 11.9237 | 3.6 | (0,4,0) |
| 9.09 | 9.7262 | 3.3 | (0,5,1) |
| 9.27 | 9.5389 | 3.5 | (0,5,0) |
| 9.28 | 9.5301 | 2.1 | (0,4,1) |
| 9.28 | 9.5300 | 2.1 | (0,6,1) |
| 11.13 | 7.9491 | 1.6 | (0,6,0) |
| 11.74 | 7.5369 | 1.4 | (0,1,1) |
| 11.74 | 7.5367 | 1.3 | (0,9,1) |
| 12.96 | 6.8334 | 93.0 | (1,0,0) |
| 13.00 | 6.8104 | 95.0 | (0,0,1) |
| 13.00 | 6.8102 | 93.6 | (0,10,1) |
| 13.09 | 6.7654 | 1.1 | (1,1,0) |
| 13.09 | 6.7634 | 1.2 | (1,-1,0) |
| 15.65 | 5.6637 | 1.2 | (1,5,1) |
| 15.95 | 5.5579 | 1.1 | (1,5,0) |
| 15.96 | 5.5524 | 1.3 | (1,-5,0) |
| 16.05 | 5.5218 | 1.0 | (1,-5,-1) |
| 18.21 | 4.8718 | 25.7 | (1,10,1) |
| 18.22 | 4.8682 | 26.3 | (1,0,1) |
| 18.24 | 4.8631 | 26.4 | (0,10,2) |
| 18.56 | 4.7806 | 24.2 | (1,0,-1) |
| 18.57 | 4.7771 | 24.7 | (1,-10,-1) |
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
ų
c/a 比
1.4233
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
No
总磁矩
0.0947
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000030
μB/ų
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
Metalloid-Nonmetal
溶质分数
0.459
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.8563
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.1191
J/mol·K
Ω 参数
15.2198
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
13.827%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.3380
越小混合越稳定
VEC
4.757
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.707
kJ/mol 且负值为放热混合
熵归一化
0.7794
固溶体倾向
0
相趋势
IM
关联任务
关联的计算任务 ID（1 个）
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
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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
