基础信息
化学式
Nd3GeI3
MP-ID
mp-3276581
元素数
3
位点数
28
密度
6.0291
g/cm³
体积
976.18
ų
晶胞参数 a
10.8239
Å
晶胞参数 b
10.8239
Å
晶胞参数 c
10.8239
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
空间群
I4_132
点群
432
晶体系统
Cubic
Bravais 格子
cI
稳定性
Yes
堆积分数
0.6802
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 |
|---|---|---|---|
| 10.01 | 8.8377 | 8.2 | (1,0,0) |
| 10.01 | 8.8377 | 4.1 | (1,0,-1) |
| 17.38 | 5.1025 | 4.6 | (1,1,0) |
| 26.69 | 3.3403 | 24.2 | (2,1,0) |
| 28.57 | 3.1246 | 100.0 | (2,2,-2) |
| 30.34 | 2.9459 | 1.3 | (3,0,0) |
| 33.63 | 2.6647 | 14.8 | (2,1,1) |
| 36.66 | 2.4511 | 2.9 | (3,1,0) |
| 40.84 | 2.2094 | 71.1 | (4,0,0) |
| 44.70 | 2.0275 | 1.6 | (3,2,0) |
| 47.12 | 1.9285 | 1.4 | (4,1,0) |
| 49.46 | 1.8428 | 2.7 | (5,1,-2) |
| 50.60 | 1.8040 | 11.9 | (2,2,2) |
| 50.60 | 1.8040 | 11.9 | (6,-2,-2) |
| 53.91 | 1.7008 | 2.0 | (1,4,1) |
| 53.91 | 1.7008 | 10.3 | (5,2,-4) |
| 58.11 | 1.5873 | 1.3 | (1,5,0) |
| 58.11 | 1.5873 | 9.0 | (6,1,-4) |
| 59.14 | 1.5623 | 10.4 | (4,4,-4) |
| 66.02 | 1.4152 | 2.0 | (5,2,0) |
| 66.97 | 1.3974 | 22.3 | (6,2,-2) |
| 66.97 | 1.3974 | 4.5 | (6,2,-6) |
| 69.78 | 1.3477 | 3.9 | (7,0,-1) |
| 73.46 | 1.2891 | 2.8 | (5,2,1) |
能量属性
形成能/原子
-1.44471
eV/atom
能量/原子
-26.55929
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-26.5593
eV/atom
体积/原子
34.86
ų
c/a 比
1.0000
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
0.0084
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
Nd · 0.429
元素家族
N/A
溶质分数
0.571
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.435
家族
Nd-rich Multi-Component
基质元素
Nd · 0.429
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-3276581
参考引用
The crystal structure and related material properties of Nd3GeI3 were obtained from the Materials Project database (MP-ID: mp-3276581, 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_Nd3GeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.82392063
_cell_length_b 10.82392119
_cell_length_c 10.82392047
_cell_angle_alpha 109.47121745
_cell_angle_beta 109.47121850
_cell_angle_gamma 109.47122172
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3GeI3
_chemical_formula_sum 'Nd12 Ge4 I12'
_cell_volume 976.18458378
_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
Nd Nd0 1 0.46768085 0.48384042 0.23384042 1.0
Nd Nd1 1 0.75000000 0.23384042 0.26615958 1.0
Nd Nd2 1 0.75000000 0.01615958 0.48384042 1.0
Nd Nd3 1 0.23384042 0.46768085 0.48384042 1.0
Nd Nd4 1 0.26615958 0.75000000 0.23384042 1.0
Nd Nd5 1 0.03231915 0.26615958 0.01615958 1.0
Nd Nd6 1 0.01615958 0.03231915 0.26615958 1.0
Nd Nd7 1 0.48384042 0.75000000 0.01615958 1.0
Nd Nd8 1 0.48384042 0.23384042 0.46768085 1.0
Nd Nd9 1 0.01615958 0.48384042 0.75000000 1.0
Nd Nd10 1 0.26615958 0.01615958 0.03231915 1.0
Nd Nd11 1 0.23384042 0.26615958 0.75000000 1.0
Ge Ge12 1 0.25000000 0.25000000 0.25000000 1.0
Ge Ge13 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge14 1 0.00000000 0.25000000 0.50000000 1.0
Ge Ge15 1 0.25000000 0.50000000 0.00000000 1.0
I I16 1 0.25000000 0.75741969 0.74258031 1.0
I I17 1 0.51483937 0.50741969 0.75741969 1.0
I I18 1 0.98516063 0.74258031 0.99258031 1.0
I I19 1 0.74258031 0.25000000 0.75741969 1.0
I I20 1 0.99258031 0.98516063 0.74258031 1.0
I I21 1 0.25000000 0.99258031 0.50741969 1.0
I I22 1 0.75741969 0.51483937 0.50741969 1.0
I I23 1 0.50741969 0.25000000 0.99258031 1.0
I I24 1 0.75741969 0.74258031 0.25000000 1.0
I I25 1 0.74258031 0.99258031 0.98516063 1.0
I I26 1 0.99258031 0.50741969 0.25000000 1.0
I I27 1 0.50741969 0.75741969 0.51483937 1.0
