基础信息
化学式
Nd4As7Ir8
MP-ID
mp-3310820
元素数
3
位点数
38
密度
12.1036
g/cm³
体积
724.15
ų
晶胞参数 a
4.1202
Å
晶胞参数 b
13.0906
Å
晶胞参数 c
13.5643
Å
α 角
81.82
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_1/m
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
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 |
|---|---|---|---|
| 6.58 | 13.4263 | 8.1 | (0,0,1) |
| 6.82 | 12.9573 | 3.7 | (0,1,0) |
| 10.14 | 8.7239 | 2.0 | (0,1,-1) |
| 13.19 | 6.7131 | 13.4 | (0,0,2) |
| 13.67 | 6.4787 | 22.5 | (0,2,0) |
| 14.31 | 6.1898 | 2.5 | (0,2,1) |
| 15.71 | 5.6417 | 2.4 | (0,1,-2) |
| 16.01 | 5.5348 | 7.7 | (0,2,-1) |
| 17.62 | 5.0334 | 2.8 | (0,2,2) |
| 20.05 | 4.4292 | 20.8 | (0,1,3) |
| 20.36 | 4.3619 | 1.1 | (0,2,-2) |
| 20.56 | 4.3191 | 18.9 | (0,3,0) |
| 20.69 | 4.2936 | 1.2 | (0,3,1) |
| 22.48 | 3.9548 | 1.6 | (0,2,3) |
| 22.84 | 3.8931 | 1.0 | (0,3,2) |
| 23.33 | 3.8132 | 3.9 | (1,1,1) |
| 25.62 | 3.4767 | 1.0 | (1,2,0) |
| 25.75 | 3.4593 | 9.3 | (0,2,-3) |
| 26.07 | 3.4177 | 6.9 | (0,3,-2) |
| 26.56 | 3.3566 | 1.6 | (0,0,4) |
| 26.98 | 3.3050 | 4.1 | (1,2,-1) |
| 27.39 | 3.2564 | 4.3 | (0,4,1) |
| 27.54 | 3.2393 | 1.4 | (0,4,0) |
| 27.99 | 3.1883 | 6.5 | (1,2,2) |
能量属性
形成能/原子
-0.89843
eV/atom
能量/原子
-34.55630
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-34.5563
eV/atom
体积/原子
19.06
ų
c/a 比
3.2922
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
0.0018
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
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
Ir · 0.421
元素家族
N/A
溶质分数
0.579
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.423
家族
Ir-rich Multi-Component
基质元素
Ir · 0.421
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-3310820
参考引用
The crystal structure and related material properties of Nd4As7Ir8 were obtained from the Materials Project database (MP-ID: mp-3310820, 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_Nd4As7Ir8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12018046
_cell_length_b 13.09055776
_cell_length_c 13.56429745
_cell_angle_alpha 81.81887926
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd4As7Ir8
_chemical_formula_sum 'Nd8 As14 Ir16'
_cell_volume 724.15129501
_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 0.25000000 0.09872875 0.79664423 1.0
Nd Nd1 1 0.75000000 0.90127125 0.20335577 1.0
Nd Nd2 1 0.25000000 0.28704199 0.10097201 1.0
Nd Nd3 1 0.75000000 0.71295801 0.89902799 1.0
Nd Nd4 1 0.25000000 0.51971018 0.29222929 1.0
Nd Nd5 1 0.75000000 0.48028982 0.70777071 1.0
Nd Nd6 1 0.25000000 0.20864720 0.43807852 1.0
Nd Nd7 1 0.75000000 0.79135280 0.56192148 1.0
As As8 1 0.25000000 0.05837192 0.09853285 1.0
As As9 1 0.75000000 0.94162808 0.90146715 1.0
As As10 1 0.25000000 0.31023497 0.68827939 1.0
As As11 1 0.75000000 0.68976503 0.31172061 1.0
As As12 1 0.25000000 0.60790212 0.56586889 1.0
As As13 1 0.75000000 0.39209788 0.43413111 1.0
As As14 1 0.25000000 0.84774957 0.72028916 1.0
As As15 1 0.75000000 0.15225043 0.27971084 1.0
As As16 1 0.75000000 0.25650405 0.91622722 1.0
As As17 1 0.25000000 0.74349595 0.08377278 1.0
As As18 1 0.75000000 0.09425233 0.58771059 1.0
As As19 1 0.25000000 0.90574767 0.41228941 1.0
As As20 1 0.75000000 0.46971933 0.12796135 1.0
As As21 1 0.25000000 0.53028067 0.87203865 1.0
Ir Ir22 1 0.25000000 0.98840728 0.57430025 1.0
Ir Ir23 1 0.75000000 0.01159272 0.42569975 1.0
Ir Ir24 1 0.25000000 0.66487734 0.73132629 1.0
Ir Ir25 1 0.75000000 0.33512266 0.26867371 1.0
Ir Ir26 1 0.25000000 0.55252784 0.04824183 1.0
Ir Ir27 1 0.75000000 0.44747216 0.95175817 1.0
Ir Ir28 1 0.25000000 0.05418598 0.27738396 1.0
Ir Ir29 1 0.75000000 0.94581402 0.72261604 1.0
Ir Ir30 1 0.25000000 0.42474148 0.52606057 1.0
Ir Ir31 1 0.75000000 0.57525852 0.47393943 1.0
Ir Ir32 1 0.25000000 0.91813268 0.99889721 1.0
Ir Ir33 1 0.75000000 0.08186732 0.00110279 1.0
Ir Ir34 1 0.25000000 0.72270935 0.40028366 1.0
Ir Ir35 1 0.75000000 0.27729065 0.59971634 1.0
Ir Ir36 1 0.25000000 0.34326937 0.86068086 1.0
Ir Ir37 1 0.75000000 0.65673063 0.13931914 1.0
