基础信息
化学式
Nd3IrBr3
MP-ID
mp-3281599
元素数
3
位点数
28
密度
6.6102
g/cm³
体积
868.84
ų
晶胞参数 a
10.4117
Å
晶胞参数 b
10.4117
Å
晶胞参数 c
10.4117
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 |
|---|---|---|---|
| 10.41 | 8.5011 | 92.2 | (1,0,0) |
| 23.40 | 3.8018 | 6.6 | (2,1,-1) |
| 23.40 | 3.8018 | 9.2 | (2,-1,1) |
| 27.76 | 3.2131 | 5.2 | (2,1,0) |
| 29.72 | 3.0056 | 46.9 | (2,2,-2) |
| 29.72 | 3.0056 | 93.7 | (2,-2,2) |
| 31.57 | 2.8337 | 13.4 | (2,2,-1) |
| 35.01 | 2.5632 | 5.9 | (2,1,1) |
| 38.17 | 2.3578 | 21.5 | (3,2,-2) |
| 41.12 | 2.1950 | 4.0 | (4,1,-2) |
| 42.54 | 2.1253 | 100.0 | (4,0,0) |
| 43.91 | 2.0618 | 6.7 | (2,2,1) |
| 49.11 | 1.8551 | 11.9 | (4,1,0) |
| 52.75 | 1.7353 | 33.6 | (2,2,2) |
| 53.93 | 1.7002 | 10.5 | (4,3,-3) |
| 56.23 | 1.6360 | 6.6 | (6,-1,-1) |
| 60.65 | 1.5268 | 3.0 | (4,3,-1) |
| 60.65 | 1.5268 | 4.1 | (6,-1,-5) |
| 61.73 | 1.5028 | 4.9 | (4,4,-4) |
| 61.73 | 1.5028 | 9.9 | (4,-4,4) |
| 62.79 | 1.4799 | 2.5 | (5,2,-1) |
| 62.79 | 1.4799 | 3.0 | (6,-2,-5) |
| 66.96 | 1.3976 | 1.0 | (5,3,-2) |
| 66.96 | 1.3976 | 1.2 | (5,-2,3) |
能量属性
形成能/原子
-1.64573
eV/atom
能量/原子
-27.41573
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-27.4157
eV/atom
体积/原子
31.03
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
0.0408
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000050
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-3281599
参考引用
The crystal structure and related material properties of Nd3IrBr3 were obtained from the Materials Project database (MP-ID: mp-3281599, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Nd3IrBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.41166830
_cell_length_b 10.41166876
_cell_length_c 10.41166820
_cell_angle_alpha 109.47122144
_cell_angle_beta 109.47122236
_cell_angle_gamma 109.47121530
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3IrBr3
_chemical_formula_sum 'Nd12 Ir4 Br12'
_cell_volume 868.83860644
_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 0.26535723 0.75000000 0.23464277 1.0
Nd Nd1 1 0.48464277 0.75000000 0.01535723 1.0
Nd Nd2 1 0.23464277 0.46928455 0.48464277 1.0
Nd Nd3 1 0.01535723 0.03071545 0.26535723 1.0
Nd Nd4 1 0.23464277 0.26535723 0.75000000 1.0
Nd Nd5 1 0.01535723 0.48464277 0.75000000 1.0
Nd Nd6 1 0.48464277 0.23464277 0.46928455 1.0
Nd Nd7 1 0.26535723 0.01535723 0.03071545 1.0
Nd Nd8 1 0.75000000 0.23464277 0.26535723 1.0
Nd Nd9 1 0.75000000 0.01535723 0.48464277 1.0
Nd Nd10 1 0.46928455 0.48464277 0.23464277 1.0
Nd Nd11 1 0.03071545 0.26535723 0.01535723 1.0
Ir Ir12 1 0.50000000 0.00000000 0.25000000 1.0
Ir Ir13 1 0.25000000 0.50000000 0.00000000 1.0
Ir Ir14 1 0.00000000 0.25000000 0.50000000 1.0
Ir Ir15 1 0.25000000 0.25000000 0.25000000 1.0
Br Br16 1 0.25000000 0.99397206 0.50602794 1.0
Br Br17 1 0.51205489 0.50602794 0.75602794 1.0
Br Br18 1 0.25000000 0.75602794 0.74397206 1.0
Br Br19 1 0.98794511 0.74397206 0.99397206 1.0
Br Br20 1 0.99397206 0.50602794 0.25000000 1.0
Br Br21 1 0.74397206 0.99397206 0.98794511 1.0
Br Br22 1 0.75602794 0.74397206 0.25000000 1.0
Br Br23 1 0.50602794 0.75602794 0.51205489 1.0
Br Br24 1 0.50602794 0.25000000 0.99397206 1.0
Br Br25 1 0.75602794 0.51205489 0.50602794 1.0
Br Br26 1 0.74397206 0.25000000 0.75602794 1.0
Br Br27 1 0.99397206 0.98794511 0.74397206 1.0
