Fe3MoC11SeS3O11
高熵材料 HEAMP-ID: mp-683831 · 空间群: P2_1/c (#14)
基础信息
化学式
Fe3MoC11SeS3O11
MP-ID
mp-683831
元素数
6
位点数
120
密度
2.3064
g/cm³
体积
2,150.52
ų
晶胞参数 a
17.5962
Å
晶胞参数 b
10.9693
Å
晶胞参数 c
13.2463
Å
α 角
57.26
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_1/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
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 |
|---|---|---|---|
| 9.40 | 9.4132 | 38.5 | (1,0,1) |
| 9.59 | 9.2264 | 5.8 | (0,1,0) |
| 9.89 | 8.9408 | 12.1 | (1,1,1) |
| 10.05 | 8.7981 | 9.0 | (2,0,0) |
| 10.83 | 8.1712 | 70.7 | (1,1,0) |
| 12.82 | 6.9048 | 20.8 | (2,0,1) |
| 13.19 | 6.7118 | 100.0 | (2,1,1) |
| 13.41 | 6.6047 | 1.2 | (0,1,2) |
| 13.91 | 6.3672 | 2.1 | (2,1,0) |
| 14.32 | 6.1835 | 5.1 | (1,1,2) |
| 15.91 | 5.5708 | 1.2 | (0,0,2) |
| 16.69 | 5.3110 | 5.4 | (1,0,2) |
| 16.78 | 5.2820 | 5.0 | (2,1,2) |
| 17.08 | 5.1904 | 4.9 | (0,2,2) |
| 17.08 | 5.1901 | 6.5 | (3,0,1) |
| 17.11 | 5.1828 | 14.7 | (1,2,1) |
| 17.37 | 5.1066 | 12.0 | (3,1,1) |
| 17.82 | 4.9783 | 16.5 | (1,2,2) |
| 17.92 | 4.9499 | 15.6 | (3,1,0) |
| 18.85 | 4.7066 | 3.4 | (2,0,2) |
| 19.23 | 4.6167 | 4.1 | (2,2,1) |
| 20.19 | 4.3991 | 11.2 | (4,0,0) |
| 20.25 | 4.3857 | 5.8 | (3,1,2) |
| 21.01 | 4.2292 | 2.4 | (1,1,3) |
能量属性
形成能/原子
-0.56894
eV/atom
能量/原子
-7.50668
eV/atom
凸包距离
0.6658
eV/atom
未修正能量
-6.8722
eV/atom
体积/原子
17.92
ų
c/a 比
0.7528
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
0.0587
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
C · 0.367
元素家族
Metalloid-Nonmetal
溶质分数
0.633
间隙分数
0.367
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.4230
高熵判据（>1.0 视为高熵）
混合熵 ΔS
11.8310
J/mol·K
Ω 参数
3.0109
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
29.227%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.5364
越小混合越稳定
VEC
4.667
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-6.895
kJ/mol 且负值为放热混合
熵归一化
0.7942
固溶体倾向
0
相趋势
IM
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-683831
参考引用
The crystal structure and related material properties of Fe3MoC11SeS3O11 were obtained from the Materials Project database (MP-ID: mp-683831, 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_Fe3MoC11SeS3O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.59620000
_cell_length_b 10.96932200
_cell_length_c 13.24628794
_cell_angle_alpha 57.25699732
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3MoC11SeS3O11
_chemical_formula_sum 'Fe12 Mo4 C44 Se4 S12 O44'
_cell_volume 2150.51818321
_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
Fe Fe0 1 0.92816900 0.36228300 0.83309100 1.0
Fe Fe1 1 0.42816900 0.63771700 0.66690900 1.0
Fe Fe2 1 0.77081800 0.48935600 0.90145200 1.0
Fe Fe3 1 0.22918200 0.51064400 0.09854800 1.0
Fe Fe4 1 0.86546700 0.02760800 0.30763200 1.0
Fe Fe5 1 0.63453300 0.02760800 0.80763200 1.0
Fe Fe6 1 0.07183100 0.63771700 0.16690900 1.0
Fe Fe7 1 0.36546700 0.97239200 0.19236800 1.0
Fe Fe8 1 0.72918200 0.48935600 0.40145200 1.0
Fe Fe9 1 0.57183100 0.36228300 0.33309100 1.0
Fe Fe10 1 0.27081800 0.51064400 0.59854800 1.0
Fe Fe11 1 0.13453300 0.97239200 0.69236800 1.0
Mo Mo12 1 0.64576200 0.23765100 0.55455700 1.0
Mo Mo13 1 0.35423800 0.76234900 0.44544300 1.0
Mo Mo14 1 0.85423800 0.23765100 0.05455700 1.0
Mo Mo15 1 0.14576200 0.76234900 0.94544300 1.0
C C16 1 0.25626000 0.44423300 0.50222300 1.0
C C17 1 0.52657800 0.65110600 0.62334400 1.0
C C18 1 0.88829700 0.06670800 0.04650100 1.0
C C19 1 0.59965200 0.96678300 0.95488300 1.0
C C20 1 0.76866400 0.97926400 0.35248000 1.0
C C21 1 0.06676200 0.48243300 0.31507000 1.0
C C22 1 0.02657800 0.34889400 0.87665600 1.0
C C23 1 0.61483500 0.86572100 0.81126500 1.0
C C24 1 0.61170300 0.06670800 0.54650100 1.0
C C25 1 0.24781200 0.84427100 0.40266800 1.0
C C26 1 0.24374000 0.44423300 0.00222300 1.0
C C27 1 0.47342200 0.34889400 0.37665600 1.0
C C28 1 0.56129900 0.23071400 0.29217500 1.0
C C29 1 0.74781200 0.15572900 0.09733200 1.0
C C30 1 0.32849100 0.55488700 0.08839100 1.0
C C31 1 0.74374000 0.55576700 0.49777700 1.0
C C32 1 0.06129900 0.76928600 0.20782500 1.0
C C33 1 0.23133600 0.02073600 0.64752000 1.0
C C34 1 0.75626000 0.55576700 0.99777700 1.0
C C35 1 0.73133600 0.97926400 0.85248000 1.0
C C36 1 0.38829700 0.93329200 0.45349900 1.0
C C37 1 0.40034800 0.03321700 0.04511700 1.0
C C38 1 0.82849100 0.44511300 0.41160900 1.0
C C39 1 0.11483500 0.13427900 0.68873500 1.0
C C40 1 0.11170300 0.93329200 0.95349900 1.0
C C41 1 0.90034800 0.96678300 0.45488300 1.0
C C42 1 0.25218800 0.84427100 0.90266800 1.0
C C43 1 0.23239700 0.34004600 0.23789400 1.0
C C44 1 0.43870100 0.76928600 0.70782500 1.0
C C45 1 0.88516500 0.86572100 0.31126500 1.0
C C46 1 0.67150900 0.44511300 0.91160900 1.0
C C47 1 0.93323800 0.51756700 0.68493000 1.0
C C48 1 0.75218800 0.15572900 0.59733200 1.0
C C49 1 0.26760300 0.34004600 0.73789400 1.0
C C50 1 0.26866400 0.02073600 0.14752000 1.0
C C51 1 0.17150900 0.55488700 0.58839100 1.0
C C52 1 0.73239700 0.65995400 0.26210600 1.0
C C53 1 0.56676200 0.51756700 0.18493000 1.0
C C54 1 0.38516500 0.13427900 0.18873500 1.0
C C55 1 0.43323800 0.48243300 0.81507000 1.0
C C56 1 0.09965200 0.03321700 0.54511700 1.0
C C57 1 0.97342200 0.65110600 0.12334400 1.0
C C58 1 0.93870100 0.23071400 0.79217500 1.0
C C59 1 0.76760300 0.65995400 0.76210600 1.0
Se Se60 1 0.63556000 0.28053500 0.73035000 1.0
Se Se61 1 0.86444000 0.28053500 0.23035000 1.0
Se Se62 1 0.13556000 0.71946500 0.76965000 1.0
Se Se63 1 0.36444000 0.71946500 0.26965000 1.0
S S64 1 0.39951200 0.51318700 0.57879800 1.0
S S65 1 0.89951200 0.48681300 0.92120200 1.0
S S66 1 0.80130100 0.32770300 0.85216700 1.0
S S67 1 0.10048800 0.51318700 0.07879800 1.0
S S68 1 0.96160400 0.18171800 0.19681000 1.0
S S69 1 0.69869900 0.32770300 0.35216700 1.0
S S70 1 0.60048800 0.48681300 0.42120200 1.0
S S71 1 0.30130100 0.67229700 0.64783300 1.0
S S72 1 0.19869900 0.67229700 0.14783300 1.0
S S73 1 0.53839600 0.18171800 0.69681000 1.0
S S74 1 0.03839600 0.81828200 0.80319000 1.0
S S75 1 0.46160400 0.81828200 0.30319000 1.0
O O76 1 0.58979300 0.65532400 0.59742400 1.0
O O77 1 0.59226000 0.96615100 0.54522200 1.0
O O78 1 0.76599000 0.77419700 0.67463600 1.0
O O79 1 0.68581400 0.11170300 0.11356600 1.0
O O80 1 0.10750800 0.58323600 0.58173800 1.0
O O81 1 0.40774000 0.03384900 0.45477800 1.0
O O82 1 0.89612000 0.75774400 0.31725000 1.0
O O83 1 0.43524800 0.38095300 0.91206000 1.0
O O84 1 0.56475200 0.61904700 0.08794000 1.0
O O85 1 0.09226000 0.03384900 0.95477800 1.0
O O86 1 0.31418600 0.88829700 0.88643400 1.0
O O87 1 0.60388000 0.75774400 0.81725000 1.0
O O88 1 0.92198400 0.92742300 0.55029000 1.0
O O89 1 0.70657500 0.94499800 0.38434200 1.0
O O90 1 0.57801600 0.92742300 0.05029000 1.0
O O91 1 0.25553000 0.40015300 0.94156000 1.0
O O92 1 0.20657500 0.05500200 0.11565800 1.0
O O93 1 0.23401000 0.22580300 0.32536400 1.0
O O94 1 0.73401000 0.77419700 0.17463600 1.0
O O95 1 0.79342500 0.94499800 0.88434200 1.0
O O96 1 0.18581400 0.88829700 0.38643400 1.0
O O97 1 0.91020700 0.65532400 0.09742400 1.0
O O98 1 0.29342500 0.05500200 0.61565800 1.0
O O99 1 0.93524800 0.61904700 0.58794000 1.0
O O100 1 0.06475200 0.38095300 0.41206000 1.0
O O101 1 0.44300600 0.85155100 0.73666600 1.0
O O102 1 0.89249200 0.41676400 0.41826200 1.0
O O103 1 0.39249200 0.58323600 0.08173800 1.0
O O104 1 0.24447000 0.40015300 0.44156000 1.0
O O105 1 0.75553000 0.59984700 0.55844000 1.0
O O106 1 0.90774000 0.96615100 0.04522200 1.0
O O107 1 0.55699400 0.14844900 0.26333400 1.0
O O108 1 0.94300600 0.14844900 0.76333400 1.0
O O109 1 0.07801600 0.07257700 0.44971000 1.0
O O110 1 0.42198400 0.07257700 0.94971000 1.0
O O111 1 0.05699400 0.85155100 0.23666600 1.0
O O112 1 0.81418600 0.11170300 0.61356600 1.0
O O113 1 0.60750800 0.41676400 0.91826200 1.0
O O114 1 0.41020700 0.34467600 0.40257600 1.0
O O115 1 0.74447000 0.59984700 0.05844000 1.0
O O116 1 0.39612000 0.24225600 0.18275000 1.0
O O117 1 0.10388000 0.24225600 0.68275000 1.0
O O118 1 0.26599000 0.22580300 0.82536400 1.0
O O119 1 0.08979300 0.34467600 0.90257600 1.0
