基础信息
化学式
Nd3PtCl3
MP-ID
mp-3281054
元素数
3
位点数
28
密度
5.9107
g/cm³
体积
825.03
ų
晶胞参数 a
10.2336
Å
晶胞参数 b
10.2336
Å
晶胞参数 c
10.2336
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 |
|---|---|---|---|
| 10.59 | 8.3557 | 100.0 | (1,0,0) |
| 18.39 | 4.8242 | 1.1 | (1,1,0) |
| 23.81 | 3.7368 | 20.9 | (2,1,-1) |
| 26.12 | 3.4112 | 1.2 | (1,1,1) |
| 26.12 | 3.4112 | 3.7 | (3,-1,-1) |
| 30.25 | 2.9542 | 86.3 | (2,2,-2) |
| 32.14 | 2.7853 | 1.2 | (2,-1,2) |
| 32.14 | 2.7853 | 16.0 | (3,0,0) |
| 38.86 | 2.3175 | 23.4 | (3,1,0) |
| 38.86 | 2.3175 | 1.4 | (1,3,-4) |
| 41.87 | 2.1574 | 2.1 | (3,2,-1) |
| 43.31 | 2.0889 | 62.1 | (4,0,0) |
| 44.72 | 2.0266 | 7.1 | (2,2,1) |
| 44.72 | 2.0266 | 1.6 | (4,1,-4) |
| 50.02 | 1.8234 | 12.6 | (4,1,0) |
| 51.28 | 1.7815 | 1.9 | (3,3,-1) |
| 53.74 | 1.7056 | 15.9 | (2,2,2) |
| 53.74 | 1.7056 | 5.3 | (2,-6,2) |
| 54.94 | 1.6712 | 6.1 | (3,2,1) |
| 54.94 | 1.6712 | 5.5 | (6,-2,-3) |
| 57.29 | 1.6081 | 1.2 | (1,1,-6) |
| 61.82 | 1.5007 | 1.0 | (4,3,-1) |
| 62.92 | 1.4771 | 9.6 | (4,4,-4) |
| 64.01 | 1.4546 | 6.2 | (3,2,2) |
能量属性
形成能/原子
-1.89312
eV/atom
能量/原子
-24.49299
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-24.4930
eV/atom
体积/原子
29.47
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
0.0055
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-3281054
参考引用
The crystal structure and related material properties of Nd3PtCl3 were obtained from the Materials Project database (MP-ID: mp-3281054, 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_Nd3PtCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.23364436
_cell_length_b 10.23364409
_cell_length_c 10.23364428
_cell_angle_alpha 109.47121904
_cell_angle_beta 109.47121852
_cell_angle_gamma 109.47122049
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3PtCl3
_chemical_formula_sum 'Nd12 Pt4 Cl12'
_cell_volume 825.02873679
_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 0.48039441 0.49019770 0.24019770 1.0
Nd Nd1 1 0.75000000 0.24019770 0.25980230 1.0
Nd Nd2 1 0.75000000 0.00980230 0.49019770 1.0
Nd Nd3 1 0.24019770 0.48039441 0.49019770 1.0
Nd Nd4 1 0.25980230 0.75000000 0.24019770 1.0
Nd Nd5 1 0.01960559 0.25980230 0.00980230 1.0
Nd Nd6 1 0.00980230 0.01960559 0.25980230 1.0
Nd Nd7 1 0.49019770 0.75000000 0.00980230 1.0
Nd Nd8 1 0.49019770 0.24019770 0.48039441 1.0
Nd Nd9 1 0.00980230 0.49019770 0.75000000 1.0
Nd Nd10 1 0.25980230 0.00980230 0.01960559 1.0
Nd Nd11 1 0.24019770 0.25980230 0.75000000 1.0
Pt Pt12 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt13 1 0.50000000 0.00000000 0.25000000 1.0
Pt Pt14 1 0.00000000 0.25000000 0.50000000 1.0
Pt Pt15 1 0.25000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.25000000 0.75092910 0.74907090 1.0
Cl Cl17 1 0.50185721 0.50092910 0.75092910 1.0
Cl Cl18 1 0.99814279 0.74907090 0.99907090 1.0
Cl Cl19 1 0.74907090 0.25000000 0.75092910 1.0
Cl Cl20 1 0.99907090 0.99814279 0.74907090 1.0
Cl Cl21 1 0.25000000 0.99907090 0.50092910 1.0
Cl Cl22 1 0.75092910 0.50185721 0.50092910 1.0
Cl Cl23 1 0.50092910 0.25000000 0.99907090 1.0
Cl Cl24 1 0.75092910 0.74907090 0.25000000 1.0
Cl Cl25 1 0.74907090 0.99907090 0.99814279 1.0
Cl Cl26 1 0.99907090 0.50092910 0.25000000 1.0
Cl Cl27 1 0.50092910 0.75092910 0.50185721 1.0
