基础信息
化学式
Hf4ZrRe24
MP-ID
mp-3210936
元素数
3
位点数
29
密度
18.9853
g/cm³
体积
461.30
ų
晶胞参数 a
8.4308
Å
晶胞参数 b
8.4308
Å
晶胞参数 c
8.4308
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
空间群
I-43m
点群
-43m
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 |
|---|---|---|---|
| 12.86 | 6.8837 | 1.9 | (1,0,0) |
| 22.37 | 3.9743 | 1.6 | (2,0,-1) |
| 31.84 | 2.8103 | 1.3 | (3,-1,-1) |
| 36.93 | 2.4338 | 4.4 | (2,-2,2) |
| 36.93 | 2.4338 | 2.2 | (2,2,-2) |
| 39.26 | 2.2946 | 100.0 | (3,0,-3) |
| 43.61 | 2.0755 | 29.0 | (4,-1,-2) |
| 45.65 | 1.9872 | 4.5 | (4,-2,0) |
| 45.65 | 1.9872 | 4.5 | (4,0,-2) |
| 47.63 | 1.9092 | 19.6 | (4,0,-3) |
| 58.44 | 1.5792 | 1.1 | (5,0,-3) |
| 63.38 | 1.4676 | 1.1 | (5,-3,1) |
| 63.38 | 1.4676 | 1.1 | (5,1,-3) |
| 66.55 | 1.4051 | 6.2 | (6,-2,-2) |
| 68.11 | 1.3767 | 3.4 | (5,-5,0) |
| 68.11 | 1.3767 | 6.7 | (6,-1,-2) |
| 71.17 | 1.3248 | 14.0 | (6,-4,-1) |
| 71.17 | 1.3248 | 12.1 | (3,3,0) |
| 72.68 | 1.3009 | 3.7 | (6,-4,0) |
| 72.68 | 1.3009 | 2.2 | (6,0,-4) |
| 74.18 | 1.2783 | 2.1 | (5,-2,-5) |
| 74.18 | 1.2783 | 1.0 | (5,2,-2) |
| 77.15 | 1.2364 | 2.1 | (6,-5,0) |
| 77.15 | 1.2364 | 3.1 | (5,1,0) |
能量属性
形成能/原子
-0.29971
eV/atom
能量/原子
-50.68626
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-50.6863
eV/atom
体积/原子
15.91
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
0.0005
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
Re · 0.828
元素家族
N/A
溶质分数
0.172
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.699
家族
Re-rich Multi-Component
基质元素
Re · 0.828
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-3210936
参考引用
The crystal structure and related material properties of Hf4ZrRe24 were obtained from the Materials Project database (MP-ID: mp-3210936, 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_Hf4ZrRe24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43080422
_cell_length_b 8.43080416
_cell_length_c 8.43080376
_cell_angle_alpha 109.47121729
_cell_angle_beta 109.47121716
_cell_angle_gamma 109.47122758
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf4ZrRe24
_chemical_formula_sum 'Hf4 Zr1 Re24'
_cell_volume 461.30174184
_cell_formula_units_Z 1
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
Hf Hf0 1 0.62782329 1.00000000 0.00000000 1.0
Hf Hf1 1 1.00000000 0.62782329 0.00000000 1.0
Hf Hf2 1 0.00000000 0.00000000 0.62782329 1.0
Hf Hf3 1 0.37217671 0.37217671 0.37217671 1.0
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1.0
Re Re5 1 0.39608673 0.67706643 0.00000000 1.0
Re Re6 1 0.71902130 0.32293357 0.32293357 1.0
Re Re7 1 0.39608673 0.00000000 0.67706643 1.0
Re Re8 1 0.67706643 0.39608673 0.00000000 1.0
Re Re9 1 0.00000000 0.39608673 0.67706643 1.0
Re Re10 1 0.32293357 0.71902130 0.32293357 1.0
Re Re11 1 0.32293357 0.32293357 0.71902130 1.0
Re Re12 1 1.00000000 0.67706643 0.39608673 1.0
Re Re13 1 0.67706643 1.00000000 0.39608673 1.0
Re Re14 1 0.60391327 0.60391327 0.28097870 1.0
Re Re15 1 0.28097870 0.60391327 0.60391327 1.0
Re Re16 1 0.60391327 0.28097870 0.60391327 1.0
Re Re17 1 0.37627709 0.19405880 1.00000000 1.0
Re Re18 1 0.18221830 0.80594120 0.80594120 1.0
Re Re19 1 0.37627709 0.00000000 0.19405880 1.0
Re Re20 1 0.19405880 0.37627709 1.00000000 1.0
Re Re21 1 0.00000000 0.37627709 0.19405880 1.0
Re Re22 1 0.80594120 0.18221830 0.80594120 1.0
Re Re23 1 0.80594120 0.80594120 0.18221830 1.0
Re Re24 1 0.00000000 0.19405880 0.37627709 1.0
Re Re25 1 0.19405880 0.00000000 0.37627709 1.0
Re Re26 1 0.62372291 0.62372291 0.81778170 1.0
Re Re27 1 0.81778170 0.62372291 0.62372291 1.0
Re Re28 1 0.62372291 0.81778170 0.62372291 1.0
