Ca4Er2(Sn5Pt3)3
高熵材料 HEAMP-ID: mp-1229301 · 空间群: Pm (#6)
基础信息
化学式
Ca4Er2(Sn5Pt3)3
MP-ID
mp-1229301
元素数
4
位点数
120
密度
9.9815
g/cm³
体积
2,682.57
ų
晶胞参数 a
4.4886
Å
晶胞参数 b
7.4556
Å
晶胞参数 c
80.1611
Å
α 角
90.05
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pm
点群
m
晶体系统
Monoclinic
Bravais 格子
mP
稳定性
Yes
堆积分数
-
能量属性
形成能/原子
-0.75111
eV/atom
能量/原子
-5.14917
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-5.1492
eV/atom
体积/原子
22.35
ų
c/a 比
17.8590
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
0.0145
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000010
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
Sn · 0.500
元素家族
PostTransition-Noble
溶质分数
0.500
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
1.1570
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.6189
J/mol·K
Ω 参数
0.4531
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
12.002%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4263
越小混合越稳定
VEC
6.067
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-24.065
kJ/mol 且负值为放热混合
熵归一化
0.8346
固溶体倾向
0
相趋势
AM
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-1229301
参考引用
The crystal structure and related material properties of Ca4Er2(Sn5Pt3)3 were obtained from the Materials Project database (MP-ID: mp-1229301, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Ca4Er2(Sn5Pt3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48854772
_cell_length_b 7.45559738
_cell_length_c 80.16105885
_cell_angle_alpha 90.04715787
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4Er2(Sn5Pt3)3
_chemical_formula_sum 'Ca16 Er8 Sn60 Pt36'
_cell_volume 2682.57326476
_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
Ca Ca0 1 0.75000000 0.25103506 0.02563161 1.0
Ca Ca1 1 0.75000000 0.25091841 0.35895506 1.0
Ca Ca2 1 0.75000000 0.25102802 0.69230048 1.0
Ca Ca3 1 0.75000000 0.75090338 0.14104919 1.0
Ca Ca4 1 0.75000000 0.75089946 0.47438446 1.0
Ca Ca5 1 0.75000000 0.75089468 0.80771720 1.0
Ca Ca6 1 0.25000000 0.74841202 0.30776396 1.0
Ca Ca7 1 0.25000000 0.74874338 0.64107638 1.0
Ca Ca8 1 0.25000000 0.74875269 0.97440256 1.0
Ca Ca9 1 0.25000000 0.24839250 0.19223532 1.0
Ca Ca10 1 0.25000000 0.24882864 0.52559798 1.0
Ca Ca11 1 0.25000000 0.24882257 0.85893619 1.0
Ca Ca12 1 0.75000000 0.28250661 0.25769009 1.0
Ca Ca13 1 0.75000000 0.28256792 0.59104283 1.0
Ca Ca14 1 0.75000000 0.28259969 0.92437186 1.0
Ca Ca15 1 0.75000000 0.78251234 0.24230500 1.0
Er Er16 1 0.75000000 0.78144538 0.57543641 1.0
Er Er17 1 0.75000000 0.78146534 0.90876684 1.0
Er Er18 1 0.25000000 0.71796409 0.07543281 1.0
Er Er19 1 0.25000000 0.71804376 0.40877186 1.0
Er Er20 1 0.25000000 0.71800436 0.74209025 1.0
Er Er21 1 0.25000000 0.21794633 0.09121508 1.0
Er Er22 1 0.25000000 0.21801714 0.42454099 1.0
Er Er23 1 0.25000000 0.21796304 0.75787073 1.0
Sn Sn24 1 0.75000000 0.37739648 0.06715920 1.0
Sn Sn25 1 0.75000000 0.37752567 0.40049583 1.0
Sn Sn26 1 0.75000000 0.37740071 0.73383285 1.0
Sn Sn27 1 0.75000000 0.87751619 0.09949581 1.0
Sn Sn28 1 0.75000000 0.87749074 0.43283471 1.0
Sn Sn29 1 0.75000000 0.87747154 0.76616312 1.0
Sn Sn30 1 0.25000000 0.62129100 0.26615568 1.0
Sn Sn31 1 0.25000000 0.62108330 0.59955672 1.0
Sn Sn32 1 0.25000000 0.62102124 0.93288867 1.0
Sn Sn33 1 0.25000000 0.12121850 0.23384274 1.0
Sn Sn34 1 0.25000000 0.12331201 0.56726950 1.0
Sn Sn35 1 0.25000000 0.12326873 0.90060343 1.0
Sn Sn36 1 0.75000000 0.90574577 0.28222728 1.0
Sn Sn37 1 0.75000000 0.90616816 0.61551447 1.0
Sn Sn38 1 0.75000000 0.90610916 0.94883390 1.0
Sn Sn39 1 0.75000000 0.40578246 0.21777408 1.0
Sn Sn40 1 0.75000000 0.40528073 0.55105945 1.0
Sn Sn41 1 0.75000000 0.40530956 0.88440190 1.0
Sn Sn42 1 0.25000000 0.09351011 0.05114554 1.0
Sn Sn43 1 0.25000000 0.09360514 0.38447377 1.0
Sn Sn44 1 0.25000000 0.09355868 0.71781866 1.0
Sn Sn45 1 0.25000000 0.59372302 0.11552359 1.0
Sn Sn46 1 0.25000000 0.59363945 0.44885164 1.0
Sn Sn47 1 0.25000000 0.59380868 0.78217208 1.0
Sn Sn48 1 0.75000000 0.71588659 0.04361583 1.0
Sn Sn49 1 0.75000000 0.71598503 0.37694762 1.0
Sn Sn50 1 0.75000000 0.71573304 0.71027360 1.0
Sn Sn51 1 0.75000000 0.21595077 0.12304884 1.0
Sn Sn52 1 0.75000000 0.21584919 0.45637867 1.0
Sn Sn53 1 0.75000000 0.21572248 0.78971539 1.0
Sn Sn54 1 0.25000000 0.28509787 0.28967922 1.0
Sn Sn55 1 0.25000000 0.28357956 0.62296114 1.0
Sn Sn56 1 0.25000000 0.28368605 0.95629602 1.0
Sn Sn57 1 0.25000000 0.78520107 0.21032301 1.0
Sn Sn58 1 0.25000000 0.78517088 0.54360302 1.0
Sn Sn59 1 0.25000000 0.78524156 0.87693984 1.0
Sn Sn60 1 0.75000000 0.46118314 0.31885446 1.0
Sn Sn61 1 0.75000000 0.46163418 0.65214805 1.0
Sn Sn62 1 0.75000000 0.46162221 0.98548908 1.0
Sn Sn63 1 0.75000000 0.96115813 0.18113360 1.0
Sn Sn64 1 0.75000000 0.96235611 0.51447915 1.0
Sn Sn65 1 0.75000000 0.96240860 0.84781173 1.0
Sn Sn66 1 0.25000000 0.53752838 0.01454543 1.0
Sn Sn67 1 0.25000000 0.53764112 0.34787926 1.0
Sn Sn68 1 0.25000000 0.53753697 0.68121382 1.0
Sn Sn69 1 0.25000000 0.03761163 0.15212347 1.0
Sn Sn70 1 0.25000000 0.03743088 0.48546798 1.0
Sn Sn71 1 0.25000000 0.03738259 0.81880217 1.0
Sn Sn72 1 0.75000000 0.03632392 0.31876320 1.0
Sn Sn73 1 0.75000000 0.03632834 0.65214675 1.0
Sn Sn74 1 0.75000000 0.03631451 0.98547384 1.0
Sn Sn75 1 0.75000000 0.53638498 0.18124028 1.0
Sn Sn76 1 0.75000000 0.53596611 0.51450135 1.0
Sn Sn77 1 0.75000000 0.53597546 0.84783221 1.0
Sn Sn78 1 0.25000000 0.96379227 0.01443736 1.0
Sn Sn79 1 0.25000000 0.96377815 0.34774724 1.0
Sn Sn80 1 0.25000000 0.96382705 0.68110180 1.0
Sn Sn81 1 0.25000000 0.46377274 0.15225156 1.0
Sn Sn82 1 0.25000000 0.46376938 0.48557676 1.0
Sn Sn83 1 0.25000000 0.46381889 0.81890771 1.0
Pt Pt84 1 0.75000000 0.53673598 0.28567878 1.0
Pt Pt85 1 0.75000000 0.53652589 0.61893967 1.0
Pt Pt86 1 0.75000000 0.53640361 0.95227364 1.0
Pt Pt87 1 0.75000000 0.03662285 0.21432681 1.0
Pt Pt88 1 0.75000000 0.02969881 0.54820128 1.0
Pt Pt89 1 0.75000000 0.02974353 0.88153015 1.0
Pt Pt90 1 0.25000000 0.46961812 0.04834863 1.0
Pt Pt91 1 0.25000000 0.46980901 0.38169297 1.0
Pt Pt92 1 0.25000000 0.46969235 0.71502018 1.0
Pt Pt93 1 0.25000000 0.96986178 0.11830850 1.0
Pt Pt94 1 0.25000000 0.96987674 0.45165508 1.0
Pt Pt95 1 0.25000000 0.96996433 0.78499196 1.0
Pt Pt96 1 0.75000000 0.75848656 0.00928844 1.0
Pt Pt97 1 0.75000000 0.75815385 0.34266251 1.0
Pt Pt98 1 0.75000000 0.75843192 0.67595189 1.0
Pt Pt99 1 0.75000000 0.25806342 0.15733750 1.0
Pt Pt100 1 0.75000000 0.25835048 0.49072568 1.0
Pt Pt101 1 0.75000000 0.25824983 0.82406158 1.0
Pt Pt102 1 0.25000000 0.24317186 0.32426763 1.0
Pt Pt103 1 0.25000000 0.24295463 0.65754176 1.0
Pt Pt104 1 0.25000000 0.24293572 0.99087914 1.0
Pt Pt105 1 0.25000000 0.74318277 0.17572772 1.0
Pt Pt106 1 0.25000000 0.74269787 0.50915104 1.0
Pt Pt107 1 0.25000000 0.74266637 0.84248932 1.0
Pt Pt108 1 0.75000000 0.99492313 0.06745805 1.0
Pt Pt109 1 0.75000000 0.99491241 0.40081003 1.0
Pt Pt110 1 0.75000000 0.99490978 0.73413869 1.0
Pt Pt111 1 0.75000000 0.49484487 0.09920335 1.0
Pt Pt112 1 0.75000000 0.49477869 0.43255693 1.0
Pt Pt113 1 0.75000000 0.49471110 0.76589001 1.0
Pt Pt114 1 0.25000000 0.99956679 0.26639265 1.0
Pt Pt115 1 0.25000000 0.99670803 0.59930846 1.0
Pt Pt116 1 0.25000000 0.99677993 0.93264106 1.0
Pt Pt117 1 0.25000000 0.49959509 0.23361072 1.0
Pt Pt118 1 0.25000000 0.50840748 0.56710881 1.0
Pt Pt119 1 0.25000000 0.50841073 0.90043914 1.0