基础信息
化学式
Ce12C6I17
MP-ID
mp-684020
元素数
3
位点数
70
密度
5.4085
g/cm³
体积
2,401.42
ų
晶胞参数 a
11.7428
Å
晶胞参数 b
11.7428
Å
晶胞参数 c
19.2702
Å
α 角
89.80
°
β 角
89.80
°
γ 角
64.65
°
空间群
C2/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mC
稳定性
Yes
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 |
|---|---|---|---|
| 8.33 | 10.6124 | 7.3 | (1,0,-1,0) |
| 8.91 | 9.9227 | 23.5 | (1,1,-2,0) |
| 9.18 | 9.6350 | 1.8 | (0,0,0,2) |
| 9.51 | 9.3047 | 31.5 | (1,0,-1,1) |
| 9.52 | 9.2871 | 3.7 | (1,0,-1,-1) |
| 12.39 | 7.1415 | 6.1 | (1,0,-1,2) |
| 12.78 | 6.9270 | 1.8 | (1,1,-2,2) |
| 15.14 | 5.8529 | 4.1 | (2,1,-3,0) |
| 15.81 | 5.6060 | 8.1 | (2,1,-3,1) |
| 16.71 | 5.3062 | 1.5 | (2,0,-2,0) |
| 17.76 | 4.9941 | 3.3 | (2,1,-3,-2) |
| 18.42 | 4.8175 | 1.9 | (0,0,0,4) |
| 19.08 | 4.6524 | 9.6 | (2,0,-2,2) |
| 19.11 | 4.6436 | 1.8 | (2,0,-2,-2) |
| 20.23 | 4.3904 | 1.3 | (1,0,-1,4) |
| 20.57 | 4.3183 | 6.6 | (2,1,-3,-3) |
| 22.18 | 4.0073 | 2.3 | (2,-1,-1,1) |
| 23.27 | 3.8222 | 11.6 | (1,-1,0,4) |
| 23.88 | 3.7263 | 1.2 | (2,1,-3,4) |
| 23.94 | 3.7165 | 1.9 | (3,2,-5,1) |
| 23.98 | 3.7109 | 3.0 | (3,2,-5,-1) |
| 24.59 | 3.6199 | 9.9 | (1,0,-1,-5) |
| 24.64 | 3.6136 | 13.4 | (3,1,-4,2) |
| 24.69 | 3.6053 | 3.8 | (3,1,-4,-2) |
能量属性
形成能/原子
-1.26313
eV/atom
能量/原子
-5.62134
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-5.4373
eV/atom
体积/原子
34.31
ų
c/a 比
1.6410
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
Yes
总磁矩
26.3105
μB
磁有序
FM
磁性位点数
24
磁化强度/体积
0.010960
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
I · 0.486
元素家族
Metalloid-Nonmetal
溶质分数
0.514
间隙分数
0.171
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0201
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.4810
J/mol·K
Ω 参数
0.4841
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
25.435%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.7184
越小混合越稳定
VEC
4.143
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-21.187
kJ/mol 且负值为放热混合
熵归一化
0.9285
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-684020
参考引用
The crystal structure and related material properties of Ce12C6I17 were obtained from the Materials Project database (MP-ID: mp-684020, 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_Ce12C6I17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.74281048
_cell_length_b 11.74281048
_cell_length_c 19.27021447
_cell_angle_alpha 89.79755058
_cell_angle_beta 89.79755058
_cell_angle_gamma 64.65347953
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce12C6I17
_chemical_formula_sum 'Ce24 C12 I34'
_cell_volume 2401.41978195
_cell_formula_units_Z 2
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
Ce Ce0 1 0.07288900 0.01979600 0.15465100 1.0
Ce Ce1 1 0.57367100 0.09826700 0.88447800 1.0
Ce Ce2 1 0.70182400 0.28574000 0.97802100 1.0
Ce Ce3 1 0.09826700 0.57367100 0.38447800 1.0
Ce Ce4 1 0.01979600 0.07288900 0.65465100 1.0
Ce Ce5 1 0.35733700 0.35687300 0.04911700 1.0
Ce Ce6 1 0.92711100 0.98020400 0.84534900 1.0
Ce Ce7 1 0.64312700 0.64266300 0.45088300 1.0
Ce Ce8 1 0.54538500 0.53601800 0.12687300 1.0
Ce Ce9 1 0.45461500 0.46398200 0.87312700 1.0
Ce Ce10 1 0.35687300 0.35733700 0.54911700 1.0
Ce Ce11 1 0.28574000 0.70182400 0.47802100 1.0
Ce Ce12 1 0.90173300 0.42632900 0.61552200 1.0
Ce Ce13 1 0.53601800 0.54538500 0.62687300 1.0
Ce Ce14 1 0.71426000 0.29817600 0.52197900 1.0
Ce Ce15 1 0.80603700 0.33827500 0.78759600 1.0
Ce Ce16 1 0.42632900 0.90173300 0.11552200 1.0
Ce Ce17 1 0.98020400 0.92711100 0.34534900 1.0
Ce Ce18 1 0.64266300 0.64312700 0.95088300 1.0
Ce Ce19 1 0.46398200 0.45461500 0.37312700 1.0
Ce Ce20 1 0.66172500 0.19396300 0.71240400 1.0
Ce Ce21 1 0.19396300 0.66172500 0.21240400 1.0
Ce Ce22 1 0.33827500 0.80603700 0.28759600 1.0
Ce Ce23 1 0.29817600 0.71426000 0.02197900 1.0
C C24 1 0.27807400 0.63303600 0.34894300 1.0
C C25 1 0.53365100 0.53345300 0.98845300 1.0
C C26 1 0.16500300 0.74473400 0.34646200 1.0
C C27 1 0.25526600 0.83499700 0.15353800 1.0
C C28 1 0.53345300 0.53365100 0.48845300 1.0
C C29 1 0.46654700 0.46634900 0.51154700 1.0
C C30 1 0.63303600 0.27807400 0.84894300 1.0
C C31 1 0.36696400 0.72192600 0.15105700 1.0
C C32 1 0.83499700 0.25526600 0.65353800 1.0
C C33 1 0.72192600 0.36696400 0.65105700 1.0
C C34 1 0.46634900 0.46654700 0.01154700 1.0
C C35 1 0.74473400 0.16500300 0.84646200 1.0
I I36 1 0.39573300 0.90042500 0.44236600 1.0
I I37 1 0.79326200 0.81369000 0.89929200 1.0
I I38 1 0.91051900 0.39870200 0.44824000 1.0
I I39 1 0.39870200 0.91051900 0.94824000 1.0
I I40 1 0.28426300 0.80608600 0.63996300 1.0
I I41 1 0.11516200 0.09885700 0.30476100 1.0
I I42 1 0.60426700 0.09957500 0.55763400 1.0
I I43 1 0.30890800 0.28636600 0.39698700 1.0
I I44 1 0.88483800 0.90114300 0.69523900 1.0
I I45 1 0.97160000 0.50132800 0.75641800 1.0
I I46 1 0.42366300 0.37257800 0.20891000 1.0
I I47 1 0.18631000 0.20673800 0.60070800 1.0
I I48 1 0.80608600 0.28426300 0.13996300 1.0
I I49 1 0.71363400 0.69109200 0.10301300 1.0
I I50 1 0.08948100 0.60129800 0.55176000 1.0
I I51 1 0.02840000 0.49867200 0.24358200 1.0
I I52 1 0.69109200 0.71363400 0.60301300 1.0
I I53 1 0.71573700 0.19391400 0.36003700 1.0
I I54 1 0.28636600 0.30890800 0.89698700 1.0
I I55 1 0.62742200 0.57633700 0.29109000 1.0
I I56 1 0.09885700 0.11516200 0.80476100 1.0
I I57 1 0.20673800 0.18631000 0.10070800 1.0
I I58 1 0.60129800 0.08948100 0.05176000 1.0
I I59 1 0.49867200 0.02840000 0.74358200 1.0
I I60 1 0.81369000 0.79326200 0.39929200 1.0
I I61 1 0.09957500 0.60426700 0.05763400 1.0
I I62 1 0.50132800 0.97160000 0.25641800 1.0
I I63 1 0.57633700 0.62742200 0.79109000 1.0
I I64 1 0.37257800 0.42366300 0.70891000 1.0
I I65 1 0.90042500 0.39573300 0.94236600 1.0
I I66 1 0.90114300 0.88483800 0.19523900 1.0
I I67 1 0.19391400 0.71573700 0.86003700 1.0
I I68 1 0.00000000 0.00000000 0.00000000 1.0
I I69 1 0.00000000 0.00000000 0.50000000 1.0
