基础信息
化学式
SmGe3Rh5
MP-ID
mp-1211968
元素数
3
位点数
108
密度
9.8981
g/cm³
体积
1,777.24
ų
晶胞参数 a
3.9577
Å
晶胞参数 b
22.7712
Å
晶胞参数 c
22.7712
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P6_3/m
点群
6/m
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
能量属性
形成能/原子
-0.69486
eV/atom
能量/原子
-6.85144
eV/atom
凸包距离
0.0438
eV/atom
未修正能量
-6.8514
eV/atom
体积/原子
16.46
ų
c/a 比
5.7536
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
0.0013
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
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
Rh · 0.556
元素家族
4d-TM
溶质分数
0.444
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
0.9369
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.7893
J/mol·K
Ω 参数
8.7810
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
12.860%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.3401
越小混合越稳定
VEC
7.000
价电子浓度，影响相稳定性
混合焓 ΔH_mix
1.593
kJ/mol 且负值为放热混合
熵归一化
0.8528
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-1211968
参考引用
The crystal structure and related material properties of SmGe3Rh5 were obtained from the Materials Project database (MP-ID: mp-1211968, 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_SmGe3Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95772457
_cell_length_b 22.77114909
_cell_length_c 22.77114909
_cell_angle_alpha 120.00000038
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGe3Rh5
_chemical_formula_sum 'Sm12 Ge36 Rh60'
_cell_volume 1777.24004677
_cell_formula_units_Z 12
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
Sm Sm0 1 0.75000000 0.73493184 0.77028712 1.0
Sm Sm1 1 0.25000000 0.26506816 0.22971288 1.0
Sm Sm2 1 0.75000000 0.03535528 0.26506816 1.0
Sm Sm3 1 0.25000000 0.96464472 0.73493184 1.0
Sm Sm4 1 0.75000000 0.22971288 0.96464472 1.0
Sm Sm5 1 0.25000000 0.77028712 0.03535528 1.0
Sm Sm6 1 0.75000000 0.38498156 0.52431063 1.0
Sm Sm7 1 0.25000000 0.61501844 0.47568937 1.0
Sm Sm8 1 0.75000000 0.13932907 0.61501844 1.0
Sm Sm9 1 0.25000000 0.86067093 0.38498156 1.0
Sm Sm10 1 0.75000000 0.47568937 0.86067093 1.0
Sm Sm11 1 0.25000000 0.52431063 0.13932907 1.0
Ge Ge12 1 0.75000000 0.88963679 0.06305844 1.0
Ge Ge13 1 0.25000000 0.11036321 0.93694156 1.0
Ge Ge14 1 0.75000000 0.17342165 0.11036321 1.0
Ge Ge15 1 0.25000000 0.82657835 0.88963679 1.0
Ge Ge16 1 0.75000000 0.93694156 0.82657835 1.0
Ge Ge17 1 0.25000000 0.06305844 0.17342165 1.0
Ge Ge18 1 0.75000000 0.63941153 0.16518251 1.0
Ge Ge19 1 0.25000000 0.36058847 0.83481749 1.0
Ge Ge20 1 0.75000000 0.52577098 0.36058847 1.0
Ge Ge21 1 0.25000000 0.47422902 0.63941153 1.0
Ge Ge22 1 0.75000000 0.83481749 0.47422902 1.0
Ge Ge23 1 0.25000000 0.16518251 0.52577098 1.0
Ge Ge24 1 0.75000000 0.77894352 0.26706338 1.0
Ge Ge25 1 0.25000000 0.22105648 0.73293662 1.0
Ge Ge26 1 0.75000000 0.48811986 0.22105648 1.0
Ge Ge27 1 0.25000000 0.51188014 0.77894352 1.0
Ge Ge28 1 0.75000000 0.73293662 0.51188014 1.0
Ge Ge29 1 0.25000000 0.26706338 0.48811986 1.0
Ge Ge30 1 0.75000000 0.73945698 0.12418119 1.0
Ge Ge31 1 0.25000000 0.26054302 0.87581881 1.0
Ge Ge32 1 0.75000000 0.38472421 0.26054302 1.0
Ge Ge33 1 0.25000000 0.61527579 0.73945698 1.0
Ge Ge34 1 0.75000000 0.87581881 0.61527579 1.0
Ge Ge35 1 0.25000000 0.12418119 0.38472421 1.0
Ge Ge36 1 0.75000000 0.98489889 0.41495479 1.0
Ge Ge37 1 0.25000000 0.01510111 0.58504521 1.0
Ge Ge38 1 0.75000000 0.43005590 0.01510111 1.0
Ge Ge39 1 0.25000000 0.56994410 0.98489889 1.0
Ge Ge40 1 0.75000000 0.58504521 0.56994410 1.0
Ge Ge41 1 0.25000000 0.41495479 0.43005590 1.0
Ge Ge42 1 0.75000000 0.68289786 0.91711398 1.0
Ge Ge43 1 0.25000000 0.31710214 0.08288602 1.0
Ge Ge44 1 0.75000000 0.23421612 0.31710214 1.0
Ge Ge45 1 0.25000000 0.76578388 0.68289786 1.0
Ge Ge46 1 0.75000000 0.08288602 0.76578388 1.0
Ge Ge47 1 0.25000000 0.91711398 0.23421612 1.0
Rh Rh48 1 0.75000000 0.74397952 0.35391242 1.0
Rh Rh49 1 0.25000000 0.25602048 0.64608758 1.0
Rh Rh50 1 0.75000000 0.60993290 0.25602048 1.0
Rh Rh51 1 0.25000000 0.39006710 0.74397952 1.0
Rh Rh52 1 0.75000000 0.64608758 0.39006710 1.0
Rh Rh53 1 0.25000000 0.35391242 0.60993290 1.0
Rh Rh54 1 0.75000000 0.44663575 0.69662728 1.0
Rh Rh55 1 0.25000000 0.55336425 0.30337272 1.0
Rh Rh56 1 0.75000000 0.24999152 0.55336425 1.0
Rh Rh57 1 0.25000000 0.75000848 0.44663575 1.0
Rh Rh58 1 0.75000000 0.30337272 0.75000848 1.0
Rh Rh59 1 0.25000000 0.69662728 0.24999152 1.0
Rh Rh60 1 0.75000000 0.86041831 0.15497249 1.0
Rh Rh61 1 0.25000000 0.13958169 0.84502751 1.0
Rh Rh62 1 0.75000000 0.29455418 0.13958169 1.0
Rh Rh63 1 0.25000000 0.70544582 0.86041831 1.0
Rh Rh64 1 0.75000000 0.84502751 0.70544582 1.0
Rh Rh65 1 0.25000000 0.15497249 0.29455418 1.0
Rh Rh66 1 0.75000000 0.95808679 0.50680432 1.0
Rh Rh67 1 0.25000000 0.04191321 0.49319568 1.0
Rh Rh68 1 0.75000000 0.54871754 0.04191321 1.0
Rh Rh69 1 0.25000000 0.45128246 0.95808679 1.0
Rh Rh70 1 0.75000000 0.49319568 0.45128246 1.0
Rh Rh71 1 0.25000000 0.50680432 0.54871754 1.0
Rh Rh72 1 0.75000000 0.59131607 0.79845938 1.0
Rh Rh73 1 0.25000000 0.40868393 0.20154062 1.0
Rh Rh74 1 0.75000000 0.20714330 0.40868393 1.0
Rh Rh75 1 0.25000000 0.79285670 0.59131607 1.0
Rh Rh76 1 0.75000000 0.20154062 0.79285670 1.0
Rh Rh77 1 0.25000000 0.79845938 0.20714330 1.0
Rh Rh78 1 0.75000000 0.80260429 0.94303963 1.0
Rh Rh79 1 0.25000000 0.19739571 0.05696037 1.0
Rh Rh80 1 0.75000000 0.14043535 0.19739571 1.0
Rh Rh81 1 0.25000000 0.85956465 0.80260429 1.0
Rh Rh82 1 0.75000000 0.05696037 0.85956465 1.0
Rh Rh83 1 0.25000000 0.94303963 0.14043535 1.0
Rh Rh84 1 0.75000000 0.89928711 0.29369892 1.0
Rh Rh85 1 0.25000000 0.10071289 0.70630108 1.0
Rh Rh86 1 0.75000000 0.39441181 0.10071289 1.0
Rh Rh87 1 0.25000000 0.60558819 0.89928711 1.0
Rh Rh88 1 0.75000000 0.70630108 0.60558819 1.0
Rh Rh89 1 0.25000000 0.29369892 0.39441181 1.0
Rh Rh90 1 0.75000000 0.91105967 0.91801621 1.0
Rh Rh91 1 0.25000000 0.08894033 0.08198379 1.0
Rh Rh92 1 0.75000000 0.00695654 0.08894033 1.0
Rh Rh93 1 0.25000000 0.99304346 0.91105967 1.0
Rh Rh94 1 0.75000000 0.08198379 0.99304346 1.0
Rh Rh95 1 0.25000000 0.91801621 0.00695654 1.0
Rh Rh96 1 0.75000000 0.55233798 0.65790429 1.0
Rh Rh97 1 0.25000000 0.44766202 0.34209571 1.0
Rh Rh98 1 0.75000000 0.10556630 0.44766202 1.0
Rh Rh99 1 0.25000000 0.89443370 0.55233798 1.0
Rh Rh100 1 0.75000000 0.34209571 0.89443370 1.0
Rh Rh101 1 0.25000000 0.65790429 0.10556630 1.0
Rh Rh102 1 0.75000000 0.64794435 0.00400481 1.0
Rh Rh103 1 0.25000000 0.35205565 0.99599519 1.0
Rh Rh104 1 0.75000000 0.35606046 0.35205565 1.0
Rh Rh105 1 0.25000000 0.64393954 0.64794435 1.0
Rh Rh106 1 0.75000000 0.99599519 0.64393954 1.0
Rh Rh107 1 0.25000000 0.00400481 0.35606046 1.0