Na4TeMo6H40(NO20)2

高熵材料 HEA

MP-ID: mp-744242 · 空间群: P-1 (#2)

Materials Project API

基础信息

化学式

Na4TeMo6H40(NO20)2

MP-ID

mp-744242

元素数

位点数

密度

2.2363

g/cm³

体积

1,116.42

Å³

晶胞参数 a

10.9095

晶胞参数 b

11.4188

晶胞参数 c

11.4861

α 角

99.29

β 角

108.86

γ 角

117.45

空间群

P-1

点群

-1

晶体系统

Triclinic

Bravais 格子

稳定性

堆积分数

X 射线衍射

衍射图谱

靶材 / 辐射源

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
8.76	10.0994	15.4	(0,0,1)
9.35	9.4538	58.8	(1,-1,0)
9.39	9.4150	10.2	(0,1,0)
10.02	8.8319	100.0	(1,0,-1)
10.26	8.6251	66.7	(1,0,0)
11.99	7.3836	7.7	(1,-1,-1)
13.62	6.5035	15.6	(1,-1,1)
15.31	5.7870	1.4	(1,1,-1)
15.73	5.6345	9.3	(1,-2,0)
15.81	5.6072	1.5	(1,0,-2)
16.27	5.4496	4.5	(1,0,1)
16.52	5.3676	35.2	(2,-1,-1)
16.57	5.3493	11.2	(0,1,-2)
16.86	5.2575	5.9	(1,-2,1)
17.28	5.1312	1.8	(2,-1,0)
17.35	5.1126	2.3	(1,1,0)
17.56	5.0497	13.8	(0,0,2)
17.98	4.9344	9.3	(1,1,-2)
18.34	4.8382	61.5	(2,0,-1)
19.12	4.6410	9.8	(1,-2,-1)
19.70	4.5056	3.3	(2,-2,-1)
20.06	4.4262	8.3	(2,-1,-2)
20.11	4.4160	1.4	(2,0,-2)
20.97	4.2369	9.9	(1,-1,2)

获取直接链接

能量属性

形成能/原子

-0.97329

eV/atom

能量/原子

-5.53228

eV/atom

凸包距离

0.5290

eV/atom

未修正能量

-5.0302

eV/atom

体积/原子

12.00

Å³

c/a 比

1.0529

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

Yes

总磁矩

4.9476

μB

磁有序

磁性位点数

磁化强度/体积

0.004430

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

H · 0.430

元素家族

Alkali-AlkEarth

溶质分数

0.570

间隙分数

0.022

综合指标雷达（归一化）

元素类别占比

混合熵 ΔS/R

1.1692

高熵判据（>1.0 视为高熵）

混合熵 ΔS

9.7211

J/mol·K

Ω 参数

3.8031

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

72.246%

δr < 6.6% 利于单相固溶

电负性差 Δχ

0.7092

越小混合越稳定

VEC

2.731

价电子浓度，影响相稳定性

混合焓 ΔH_mix

-0.617

kJ/mol 且负值为放热混合

熵归一化

0.6526

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（2 个）

aaadoske aaaeazuc

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-744242

参考引用

The crystal structure and related material properties of Na4TeMo6H40(NO20)2 were obtained from the Materials Project database (MP-ID: mp-744242, 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_Na4TeMo6H40(NO20)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.90948100
_cell_length_b   11.41878376
_cell_length_c   11.48613629
_cell_angle_alpha   99.28792625
_cell_angle_beta   108.86068947
_cell_angle_gamma   117.45437819
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4TeMo6H40(NO20)2
_chemical_formula_sum   'Na4 Te1 Mo6 H40 N2 O40'
_cell_volume   1116.42138831
_cell_formula_units_Z   1
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
  Na  Na0  1  0.37943100  0.54704100  0.88354400  1.0
  Na  Na1  1  0.62056900  0.45295900  0.11645600  1.0
  Na  Na2  1  0.65755600  0.09640600  0.34536000  1.0
  Na  Na3  1  0.34244400  0.90359400  0.65464000  1.0
  Te  Te4  1  0.00000000  0.00000000  0.00000000  1.0
  Mo  Mo5  1  0.28572800  0.28141400  0.45002200  1.0
  Mo  Mo6  1  0.71427200  0.71858600  0.54997800  1.0
  Mo  Mo7  1  0.89101900  0.09101300  0.71921000  1.0
  Mo  Mo8  1  0.10898100  0.90898700  0.28079000  1.0
  Mo  Mo9  1  0.09186800  0.36898000  0.05590800  1.0
  Mo  Mo10  1  0.90813200  0.63102000  0.94409200  1.0
  H  H11  1  0.33540500  0.65582200  0.36971700  1.0
  H  H12  1  0.66459500  0.34417800  0.63028300  1.0
  H  H13  1  0.15788800  0.66883600  0.55229200  1.0
  H  H14  1  0.84211200  0.33116400  0.44770800  1.0
  H  H15  1  0.60339500  0.10370200  0.59975200  1.0
  H  H16  1  0.39660500  0.89629800  0.40024800  1.0
  H  H17  1  0.19684800  0.54754900  0.11713300  1.0
  H  H18  1  0.80315200  0.45245100  0.88286700  1.0
  H  H19  1  0.26453100  0.26607400  0.95422100  1.0
  H  H20  1  0.73546900  0.73392600  0.04577900  1.0
  H  H21  1  0.35159900  0.24057200  0.78389800  1.0
  H  H22  1  0.64840100  0.75942800  0.21610200  1.0
  H  H23  1  0.19676800  0.41743900  0.35286900  1.0
  H  H24  1  0.80323200  0.58256100  0.64713100  1.0
  H  H25  1  0.58412200  0.63536500  0.68687600  1.0
  H  H26  1  0.41587800  0.36463500  0.31312400  1.0
  H  H27  1  0.41843500  0.90966500  0.94025800  1.0
  H  H28  1  0.58156500  0.09033500  0.05974200  1.0
  H  H29  1  0.08446100  0.56259000  0.85572800  1.0
  H  H30  1  0.91553900  0.43741000  0.14427200  1.0
  H  H31  1  0.77458000  0.04698900  0.05680100  1.0
  H  H32  1  0.22542000  0.95301100  0.94319900  1.0
  H  H33  1  0.28369300  0.62349500  0.67402300  1.0
  H  H34  1  0.71630700  0.37650500  0.32597700  1.0
  H  H35  1  0.39551300  0.66962000  0.59520500  1.0
  H  H36  1  0.60448700  0.33038000  0.40479500  1.0
  H  H37  1  0.72722700  0.98720900  0.86458600  1.0
  H  H38  1  0.27277300  0.01279100  0.13541400  1.0
  H  H39  1  0.88988800  0.54947600  0.35317400  1.0
  H  H40  1  0.11011200  0.45052400  0.64682600  1.0
  H  H41  1  0.04026700  0.64358200  0.60617500  1.0
  H  H42  1  0.95973300  0.35641800  0.39382500  1.0
  H  H43  1  0.13284200  0.02328500  0.64764800  1.0
  H  H44  1  0.86715800  0.97671500  0.35235200  1.0
  H  H45  1  0.91638300  0.07986300  0.19744500  1.0
  H  H46  1  0.08361700  0.92013700  0.80255500  1.0
  H  H47  1  0.78185900  0.19888200  0.84363300  1.0
  H  H48  1  0.21814100  0.80111800  0.15636700  1.0
  H  H49  1  0.85387700  0.63369300  0.13550300  1.0
  H  H50  1  0.14612300  0.36630700  0.86449700  1.0
  N  N51  1  0.56306700  0.65346100  0.59930000  1.0
  N  N52  1  0.43693300  0.34653900  0.40070000  1.0
  O  O53  1  0.11899400  0.08692900  0.33565400  1.0
  O  O54  1  0.88100600  0.91307100  0.66434600  1.0
  O  O55  1  0.21981500  0.39374200  0.20970900  1.0
  O  O56  1  0.78018500  0.60625800  0.79029100  1.0
  O  O57  1  0.19585400  0.38843500  0.43021900  1.0
  O  O58  1  0.80414600  0.61156500  0.56978100  1.0
  O  O59  1  0.37329400  0.29911100  0.61369900  1.0
  O  O60  1  0.62670600  0.70088900  0.38630100  1.0
  O  O61  1  0.79243900  0.96612100  0.83309600  1.0
  O  O62  1  0.20756100  0.03387900  0.16690400  1.0
  O  O63  1  0.89120300  0.08691700  0.10970000  1.0
  O  O64  1  0.10879700  0.91308300  0.89030000  1.0
  O  O65  1  0.10500900  0.19478000  0.97593600  1.0
  O  O66  1  0.89499100  0.80522000  0.02406400  1.0
  O  O67  1  0.88313300  0.23401400  0.84489900  1.0
  O  O68  1  0.11686700  0.76598600  0.15510100  1.0
  O  O69  1  0.07425900  0.21063200  0.73692200  1.0
  O  O70  1  0.92574100  0.78936800  0.26307800  1.0
  O  O71  1  0.77484100  0.07434300  0.56704000  1.0
  O  O72  1  0.22515900  0.92565700  0.43296000  1.0
  O  O73  1  0.94516300  0.38788300  0.08970600  1.0
  O  O74  1  0.05483700  0.61211700  0.91029400  1.0
  O  O75  1  0.19052500  0.44627300  0.94749700  1.0
  O  O76  1  0.80947500  0.55372700  0.05250300  1.0
  O  O77  1  0.36741400  0.32467300  0.95198700  1.0
  O  O78  1  0.63258600  0.67532700  0.04801300  1.0
  O  O79  1  0.62814900  0.78155100  0.13489000  1.0
  O  O80  1  0.37185100  0.21844900  0.86511000  1.0
  O  O81  1  0.81479100  0.46526800  0.27237200  1.0
  O  O82  1  0.18520900  0.53473200  0.72762800  1.0
  O  O83  1  0.08102600  0.69324900  0.55275300  1.0
  O  O84  1  0.91897400  0.30675100  0.44724700  1.0
  O  O85  1  0.47533800  0.90296900  0.88484900  1.0
  O  O86  1  0.52466200  0.09703100  0.11515100  1.0
  O  O87  1  0.66474300  0.30607200  0.37075000  1.0
  O  O88  1  0.33525700  0.69392800  0.62925000  1.0
  O  O89  1  0.37575000  0.96639700  0.04325400  1.0
  O  O90  1  0.62425000  0.03360300  0.95674600  1.0
  O  O91  1  0.45853000  0.97512800  0.37900100  1.0
  O  O92  1  0.54147000  0.02487200  0.62099900  1.0

获取直接链接