基础信息
化学式
Nd12C6I17
MP-ID
mp-571309
元素数
3
位点数
70
密度
5.4155
g/cm³
体积
2,428.68
ų
晶胞参数 a
11.8245
Å
晶胞参数 b
11.8248
Å
晶胞参数 c
19.2914
Å
α 角
89.27
°
β 角
89.28
°
γ 角
64.22
°
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 |
|---|---|---|---|
| 8.30 | 10.6477 | 4.3 | (0,1,-1,0) |
| 8.30 | 10.6475 | 4.3 | (1,0,-1,0) |
| 8.83 | 10.0146 | 29.2 | (1,1,-2,0) |
| 9.17 | 9.6446 | 2.2 | (0,0,0,2) |
| 9.46 | 9.3536 | 18.0 | (0,1,-1,1) |
| 9.46 | 9.3529 | 18.0 | (1,0,-1,1) |
| 9.52 | 9.2907 | 2.2 | (1,0,-1,-1) |
| 9.52 | 9.2904 | 2.1 | (0,1,-1,-1) |
| 12.33 | 7.1768 | 4.0 | (0,1,-1,2) |
| 12.33 | 7.1763 | 3.9 | (1,0,-1,2) |
| 12.65 | 6.9994 | 1.9 | (1,1,-2,2) |
| 15.03 | 5.8965 | 2.6 | (1,2,-3,0) |
| 15.03 | 5.8964 | 2.6 | (2,1,-3,0) |
| 15.66 | 5.6599 | 5.1 | (1,2,-3,1) |
| 15.66 | 5.6597 | 5.1 | (2,1,-3,1) |
| 15.77 | 5.6181 | 1.3 | (2,1,-3,-1) |
| 17.73 | 5.0015 | 1.9 | (2,1,-3,-2) |
| 17.73 | 5.0014 | 1.9 | (1,2,-3,-2) |
| 18.40 | 4.8223 | 2.1 | (0,0,0,4) |
| 18.98 | 4.6768 | 5.6 | (0,2,-2,2) |
| 18.98 | 4.6765 | 5.6 | (2,0,-2,2) |
| 20.57 | 4.3175 | 3.6 | (2,1,-3,-3) |
| 20.57 | 4.3174 | 3.6 | (1,2,-3,-3) |
| 22.14 | 4.0145 | 1.3 | (1,-2,1,-1) |
能量属性
形成能/原子
-1.33175
eV/atom
能量/原子
-5.28923
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-25.0834
eV/atom
体积/原子
34.70
ų
c/a 比
1.6315
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
2.0876
μB
磁有序
FM
磁性位点数
8
磁化强度/体积
0.000860
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
0.5199
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
0.7090
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
-21.009
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
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-571309
参考引用
The crystal structure and related material properties of Nd12C6I17 were obtained from the Materials Project database (MP-ID: mp-571309, 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_Nd12C6I17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.82453593
_cell_length_b 11.82481250
_cell_length_c 19.29137367
_cell_angle_alpha 89.27178714
_cell_angle_beta 89.27613952
_cell_angle_gamma 64.22202321
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd12C6I17
_chemical_formula_sum 'Nd24 C12 I34'
_cell_volume 2428.67767945
_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
Nd Nd0 1 0.01985473 0.07634204 0.15218984 1.0
Nd Nd1 1 0.19258757 0.66080100 0.71195743 1.0
Nd Nd2 1 0.71119418 0.29597288 0.02123515 1.0
Nd Nd3 1 0.80741243 0.33919900 0.28804257 1.0
Nd Nd4 1 0.89944403 0.42559813 0.11677696 1.0
Nd Nd5 1 0.57439919 0.10052436 0.38324356 1.0
Nd Nd6 1 0.35768619 0.35815158 0.05072537 1.0
Nd Nd7 1 0.64231381 0.64184842 0.94927463 1.0
Nd Nd8 1 0.42560081 0.89947564 0.61675644 1.0
Nd Nd9 1 0.54990950 0.53321830 0.62751459 1.0
Nd Nd10 1 0.53322361 0.54988670 0.12751847 1.0
Nd Nd11 1 0.07636551 0.01985292 0.65218266 1.0
Nd Nd12 1 0.35820230 0.35764959 0.55075708 1.0
Nd Nd13 1 0.33921328 0.80742279 0.78803824 1.0
Nd Nd14 1 0.10055597 0.57440187 0.88322304 1.0
Nd Nd15 1 0.70403230 0.28879329 0.47877651 1.0
Nd Nd16 1 0.29596770 0.71120671 0.52122349 1.0
Nd Nd17 1 0.98014527 0.92365796 0.84781016 1.0
Nd Nd18 1 0.64179770 0.64235041 0.44924292 1.0
Nd Nd19 1 0.45009050 0.46678170 0.37248541 1.0
Nd Nd20 1 0.92363449 0.98014708 0.34781734 1.0
Nd Nd21 1 0.66078672 0.19257721 0.21196176 1.0
Nd Nd22 1 0.28880582 0.70402712 0.97876485 1.0
Nd Nd23 1 0.46677639 0.45011330 0.87248153 1.0
C C24 1 0.46768977 0.46651017 0.51184989 1.0
C C25 1 0.53347264 0.53233504 0.98815702 1.0
C C26 1 0.25684932 0.83178698 0.65214390 1.0
C C27 1 0.53231023 0.53348983 0.48815011 1.0
C C28 1 0.36771346 0.71990561 0.64922093 1.0
C C29 1 0.28008875 0.63231022 0.85076765 1.0
C C30 1 0.16821425 0.74317405 0.84784264 1.0
C C31 1 0.46652736 0.46766496 0.01184298 1.0
C C32 1 0.74315068 0.16821302 0.34785610 1.0
C C33 1 0.83178575 0.25682595 0.15215736 1.0
C C34 1 0.63228654 0.28009439 0.35077907 1.0
C C35 1 0.71991125 0.36768978 0.14923235 1.0
I I36 1 0.09268035 0.60287416 0.04958910 1.0
I I37 1 0.78913134 0.81706397 0.39864472 1.0
I I38 1 0.60298728 0.10279463 0.05983376 1.0
I I39 1 0.00000000 0.00000000 0.00000000 1.0
I I40 1 0.90731965 0.39712584 0.95041090 1.0
I I41 1 0.80738961 0.28102685 0.63899979 1.0
I I42 1 0.03373046 0.49714346 0.74635536 1.0
I I43 1 0.88688484 0.90463895 0.19705006 1.0
I I44 1 0.39704122 0.90740120 0.45029869 1.0
I I45 1 0.19261039 0.71897315 0.36100021 1.0
I I46 1 0.57496153 0.62868857 0.29138936 1.0
I I47 1 0.96626954 0.50285654 0.25364464 1.0
I I48 1 0.60295878 0.09259880 0.54970131 1.0
I I49 1 0.10279857 0.60301178 0.55981315 1.0
I I50 1 0.62862161 0.57501461 0.79141610 1.0
I I51 1 0.09534262 0.11316600 0.30292810 1.0
I I52 1 0.89720143 0.39698822 0.44018685 1.0
I I53 1 0.49709932 0.03375908 0.24636446 1.0
I I54 1 0.81706482 0.78914031 0.89865680 1.0
I I55 1 0.39701272 0.89720537 0.94016624 1.0
I I56 1 0.28104898 0.80733280 0.13897790 1.0
I I57 1 0.31078876 0.28766559 0.90019335 1.0
I I58 1 0.50290068 0.96624092 0.75363554 1.0
I I59 1 0.21086866 0.18293603 0.60135528 1.0
I I60 1 0.68921124 0.71233441 0.09980665 1.0
I I61 1 0.42503847 0.37131143 0.70861064 1.0
I I62 1 0.18293518 0.21085969 0.10134320 1.0
I I63 1 0.28766394 0.31078543 0.40021755 1.0
I I64 1 0.71895102 0.19266720 0.86102210 1.0
I I65 1 0.71233606 0.68921457 0.59978245 1.0
I I66 1 0.11311516 0.09536105 0.80294994 1.0
I I67 1 0.90465738 0.88683400 0.69707190 1.0
I I68 1 0.37137839 0.42498539 0.20858390 1.0
I I69 1 0.00000000 0.00000000 0.50000000 1.0
