基础信息
化学式
Er5Si3C
MP-ID
mp-652550
元素数
3
位点数
162
密度
7.9998
g/cm³
体积
3,484.35
ų
晶胞参数 a
14.6055
Å
晶胞参数 b
14.6055
Å
晶胞参数 c
18.8608
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P-3m1
点群
-3m
晶体系统
Trigonal
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
能量属性
形成能/原子
-0.58618
eV/atom
能量/原子
-5.95791
eV/atom
凸包距离
0.0798
eV/atom
未修正能量
-5.9579
eV/atom
体积/原子
21.51
ų
c/a 比
1.2914
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
0.0035
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
Er · 0.556
元素家族
Lanthanide
溶质分数
0.444
间隙分数
0.444
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
10.4536
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
24.664%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4497
越小混合越稳定
VEC
8.444
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-1.481
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-652550
参考引用
The crystal structure and related material properties of Er5Si3C were obtained from the Materials Project database (MP-ID: mp-652550, 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_Er5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.60548776
_cell_length_b 14.60548793
_cell_length_c 18.86077235
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999962
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er5Si3C
_chemical_formula_sum 'Er90 Si54 C18'
_cell_volume 3484.35376059
_cell_formula_units_Z 18
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
Er Er0 1 0.15633256 0.07816628 0.75942296 1.0
Er Er1 1 0.82295924 0.41147962 0.40697326 1.0
Er Er2 1 0.49503063 0.74751532 0.09331714 1.0
Er Er3 1 0.85104750 0.92552375 0.91764530 1.0
Er Er4 1 0.24685605 0.49371211 0.41880494 1.0
Er Er5 1 0.33280907 0.32624965 0.16711323 1.0
Er Er6 1 0.57921507 0.42078493 0.74793707 1.0
Er Er7 1 0.25949786 0.51899572 0.75682081 1.0
Er Er8 1 0.66495543 0.66495543 0.00000000 1.0
Er Er9 1 0.32624965 0.99344058 0.83288677 1.0
Er Er10 1 0.92183372 0.07816628 0.75942296 1.0
Er Er11 1 0.99344058 0.66719093 0.16711323 1.0
Er Er12 1 0.74050214 0.48100428 0.24317919 1.0
Er Er13 1 0.66140378 0.00000000 0.50000000 1.0
Er Er14 1 0.00000000 0.33504457 0.00000000 1.0
Er Er15 1 1.00000000 0.66140378 0.50000000 1.0
Er Er16 1 0.41147962 0.58852038 0.59302674 1.0
Er Er17 1 0.07447625 0.92552375 0.91764530 1.0
Er Er18 1 0.74751532 0.49503063 0.90668286 1.0
Er Er19 1 0.07816628 0.15633256 0.24057704 1.0
Er Er20 1 0.84205711 0.92102856 0.57352397 1.0
Er Er21 1 0.92183372 0.84366744 0.75942296 1.0
Er Er22 1 0.66495543 0.00000000 0.00000000 1.0
Er Er23 1 0.58852038 0.17704076 0.40697326 1.0
Er Er24 1 0.25949786 0.74050214 0.75682081 1.0
Er Er25 1 0.07897144 0.92102856 0.57352397 1.0
Er Er26 1 0.58852038 0.41147962 0.40697326 1.0
Er Er27 1 0.92552375 0.07447625 0.08235470 1.0
Er Er28 1 0.25248468 0.74751532 0.09331714 1.0
Er Er29 1 0.32276809 0.32349806 0.33246908 1.0
Er Er30 1 0.49371211 0.24685605 0.58119506 1.0
Er Er31 1 0.33504457 0.33504457 0.00000000 1.0
Er Er32 1 1.00000000 0.66495543 0.00000000 1.0
Er Er33 1 0.66140378 0.66140378 0.50000000 1.0
Er Er34 1 0.32624965 0.33280907 0.83288677 1.0
Er Er35 1 0.67723191 0.67650194 0.66753092 1.0
Er Er36 1 0.07816628 0.92183372 0.24057704 1.0
Er Er37 1 0.41132482 0.58867518 0.92081368 1.0
Er Er38 1 0.33859622 0.33859622 0.50000000 1.0
Er Er39 1 0.48100428 0.74050214 0.75682081 1.0
Er Er40 1 0.07897144 0.15794289 0.57352397 1.0
Er Er41 1 0.99344058 0.32624965 0.16711323 1.0
Er Er42 1 0.84366744 0.92183372 0.24057704 1.0
Er Er43 1 0.75314395 0.24685605 0.58119506 1.0
Er Er44 1 0.24685605 0.75314395 0.41880494 1.0
Er Er45 1 0.25248468 0.50496937 0.09331714 1.0
Er Er46 1 0.92552375 0.85104750 0.08235470 1.0
Er Er47 1 0.00072997 0.32349806 0.33246908 1.0
Er Er48 1 0.99927003 0.32276809 0.66753092 1.0
Er Er49 1 0.15794289 0.07897144 0.42647603 1.0
Er Er50 1 0.17735037 0.58867518 0.92081368 1.0
Er Er51 1 0.00655942 0.33280907 0.83288677 1.0
Er Er52 1 0.67650194 0.67723191 0.33246908 1.0
Er Er53 1 0.66719093 0.67375035 0.83288677 1.0
Er Er54 1 0.50628789 0.75314395 0.41880494 1.0
Er Er55 1 0.67723191 0.00072997 0.66753092 1.0
Er Er56 1 0.51899572 0.25949786 0.24317919 1.0
Er Er57 1 0.32349806 0.32276809 0.66753092 1.0
Er Er58 1 0.17704076 0.58852038 0.59302674 1.0
Er Er59 1 0.92102856 0.07897144 0.42647603 1.0
Er Er60 1 0.75314395 0.50628789 0.58119506 1.0
Er Er61 1 0.00072997 0.67723191 0.33246908 1.0
Er Er62 1 0.14895250 0.07447625 0.08235470 1.0
Er Er63 1 0.33504457 0.00000000 0.00000000 1.0
Er Er64 1 0.58867518 0.17735037 0.07918632 1.0
Er Er65 1 0.00000000 0.33859622 0.50000000 1.0
Er Er66 1 0.42078493 0.84156987 0.25206293 1.0
Er Er67 1 0.32276809 0.99927003 0.33246908 1.0
Er Er68 1 0.84156987 0.42078493 0.74793707 1.0
Er Er69 1 0.50496937 0.25248468 0.90668286 1.0
Er Er70 1 0.67375035 0.66719093 0.16711323 1.0
Er Er71 1 0.33859622 0.00000000 0.50000000 1.0
Er Er72 1 0.41132482 0.82264963 0.92081368 1.0
Er Er73 1 0.07447625 0.14895250 0.91764530 1.0
Er Er74 1 0.67650194 0.99927003 0.33246908 1.0
Er Er75 1 0.82264963 0.41132482 0.07918632 1.0
Er Er76 1 0.99927003 0.67650194 0.66753092 1.0
Er Er77 1 0.41147962 0.82295924 0.59302674 1.0
Er Er78 1 0.58867518 0.41132482 0.07918632 1.0
Er Er79 1 0.74050214 0.25949786 0.24317919 1.0
Er Er80 1 0.00655942 0.67375035 0.83288677 1.0
Er Er81 1 0.74751532 0.25248468 0.90668286 1.0
Er Er82 1 0.92102856 0.84205711 0.42647603 1.0
Er Er83 1 0.57921507 0.15843013 0.74793707 1.0
Er Er84 1 0.33280907 0.00655942 0.16711323 1.0
Er Er85 1 0.32349806 0.00072997 0.66753092 1.0
Er Er86 1 0.15843013 0.57921507 0.25206293 1.0
Er Er87 1 0.42078493 0.57921507 0.25206293 1.0
Er Er88 1 0.67375035 0.00655942 0.16711323 1.0
Er Er89 1 0.66719093 0.99344058 0.83288677 1.0
Si Si90 1 0.20029696 0.40059392 0.58032314 1.0
Si Si91 1 0.86691567 0.13308433 0.24808775 1.0
Si Si92 1 0.73383134 0.86691567 0.75191225 1.0
Si Si93 1 0.46481550 0.92963099 0.41249480 1.0
Si Si94 1 0.46481550 0.53518450 0.41249480 1.0
Si Si95 1 0.80012290 0.19987710 0.75221512 1.0
Si Si96 1 0.06766663 0.53383331 0.74957899 1.0
Si Si97 1 0.53383331 0.06766663 0.25042101 1.0
Si Si98 1 0.13308433 0.26616866 0.75191225 1.0
Si Si99 1 0.40059392 0.20029696 0.41967686 1.0
Si Si100 1 0.79988236 0.59976472 0.07908450 1.0
Si Si101 1 0.93163154 0.46581577 0.91407228 1.0
Si Si102 1 0.20011764 0.40023528 0.92091550 1.0
Si Si103 1 0.13115599 0.86884401 0.41955768 1.0
Si Si104 1 0.73187844 0.86593922 0.08928041 1.0
Si Si105 1 0.26812156 0.13406078 0.91071959 1.0
Si Si106 1 0.86691567 0.73383134 0.24808775 1.0
Si Si107 1 0.53383331 0.46616669 0.25042101 1.0
Si Si108 1 0.26231199 0.13115599 0.58044232 1.0
Si Si109 1 0.13115599 0.26231199 0.41955768 1.0
Si Si110 1 0.86593922 0.73187844 0.91071959 1.0
Si Si111 1 0.06836846 0.53418423 0.08592772 1.0
Si Si112 1 0.79970304 0.20029696 0.41967686 1.0
Si Si113 1 0.26616866 0.13308433 0.24808775 1.0
Si Si114 1 0.80012290 0.60024579 0.75221512 1.0
Si Si115 1 0.19987710 0.39975421 0.24778488 1.0
Si Si116 1 0.46616669 0.53383331 0.74957899 1.0
Si Si117 1 0.92963099 0.46481550 0.58750520 1.0
Si Si118 1 0.13308433 0.86691567 0.75191225 1.0
Si Si119 1 0.53418423 0.06836846 0.91407228 1.0
Si Si120 1 0.13406078 0.26812156 0.08928041 1.0
Si Si121 1 0.07036901 0.53518450 0.41249480 1.0
Si Si122 1 0.46616669 0.93233337 0.74957899 1.0
Si Si123 1 0.79970304 0.59940608 0.41967686 1.0
Si Si124 1 0.20029696 0.79970304 0.58032314 1.0
Si Si125 1 0.20011764 0.79988236 0.92091550 1.0
Si Si126 1 0.53518450 0.46481550 0.58750520 1.0
Si Si127 1 0.86884401 0.73768801 0.58044232 1.0
Si Si128 1 0.93233337 0.46616669 0.25042101 1.0
Si Si129 1 0.53518450 0.07036901 0.58750520 1.0
Si Si130 1 0.40023528 0.20011764 0.07908450 1.0
Si Si131 1 0.73768801 0.86884401 0.41955768 1.0
Si Si132 1 0.60024579 0.80012290 0.24778488 1.0
Si Si133 1 0.13406078 0.86593922 0.08928041 1.0
Si Si134 1 0.59976472 0.79988236 0.92091550 1.0
Si Si135 1 0.39975421 0.19987710 0.75221512 1.0
Si Si136 1 0.59940608 0.79970304 0.58032314 1.0
Si Si137 1 0.53418423 0.46581577 0.91407228 1.0
Si Si138 1 0.86593922 0.13406078 0.91071959 1.0
Si Si139 1 0.19987710 0.80012290 0.24778488 1.0
Si Si140 1 0.79988236 0.20011764 0.07908450 1.0
Si Si141 1 0.86884401 0.13115599 0.58044232 1.0
Si Si142 1 0.46581577 0.93163154 0.08592772 1.0
Si Si143 1 0.46581577 0.53418423 0.08592772 1.0
C C144 1 0.50000000 0.50000000 0.50000000 1.0
C C145 1 0.66666700 0.33333300 0.15436315 1.0
C C146 1 0.00000000 0.00000000 0.82744989 1.0
C C147 1 0.33333300 0.66666700 0.16715378 1.0
C C148 1 0.00000000 0.00000000 0.17255011 1.0
C C149 1 0.66666700 0.33333300 0.83284622 1.0
C C150 1 0.50000000 0.50000000 0.00000000 1.0
C C151 1 0.33333300 0.66666700 0.23886861 1.0
C C152 1 0.00000000 0.00000000 0.00000000 1.0
C C153 1 0.33333300 0.66666700 0.84563685 1.0
C C154 1 0.00000000 0.50000000 0.50000000 1.0
C C155 1 0.33333300 0.66666700 0.66762460 1.0
C C156 1 0.50000000 0.00000000 0.00000000 1.0
C C157 1 0.66666700 0.33333300 0.76113139 1.0
C C158 1 0.50000000 0.00000000 0.50000000 1.0
C C159 1 0.00000000 0.00000000 0.50000000 1.0
C C160 1 0.00000000 0.50000000 0.00000000 1.0
C C161 1 0.66666700 0.33333300 0.33237540 1.0