基础信息
化学式
Hf4MgRe24
MP-ID
mp-3326272
元素数
3
位点数
29
密度
18.8592
g/cm³
体积
458.49
ų
晶胞参数 a
8.4137
Å
晶胞参数 b
8.4137
Å
晶胞参数 c
8.4137
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 |
|---|---|---|---|
| 12.89 | 6.8697 | 6.1 | (1,0,-1) |
| 22.42 | 3.9662 | 3.9 | (2,0,-1) |
| 25.94 | 3.4349 | 2.5 | (2,0,-2) |
| 31.91 | 2.8046 | 2.3 | (3,-1,-1) |
| 37.01 | 2.4288 | 11.3 | (2,2,-2) |
| 39.35 | 2.2899 | 100.0 | (3,1,-2) |
| 39.35 | 2.2899 | 39.9 | (2,2,-1) |
| 43.70 | 2.0713 | 42.2 | (4,-1,-1) |
| 45.75 | 1.9831 | 1.0 | (4,-2,0) |
| 45.75 | 1.9831 | 11.2 | (4,0,-2) |
| 47.73 | 1.9053 | 32.0 | (3,2,-2) |
| 55.12 | 1.6662 | 2.0 | (5,-1,-2) |
| 58.57 | 1.5760 | 1.2 | (5,0,-2) |
| 61.90 | 1.4991 | 1.1 | (5,0,-4) |
| 63.52 | 1.4646 | 1.9 | (5,1,-3) |
| 65.12 | 1.4324 | 2.5 | (5,1,-2) |
| 66.70 | 1.4023 | 8.8 | (6,-2,-2) |
| 68.26 | 1.3740 | 13.6 | (6,-1,-2) |
| 71.34 | 1.3221 | 30.0 | (6,0,-3) |
| 71.34 | 1.3221 | 7.2 | (3,3,0) |
| 72.86 | 1.2983 | 9.2 | (6,0,-2) |
| 74.36 | 1.2757 | 5.4 | (5,2,-2) |
| 77.34 | 1.2338 | 5.0 | (6,1,-3) |
| 77.34 | 1.2338 | 2.1 | (0,6,-5) |
能量属性
形成能/原子
-0.26438
eV/atom
能量/原子
-50.01023
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-50.0102
eV/atom
体积/原子
15.81
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
0.0181
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000040
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-3326272
参考引用
The crystal structure and related material properties of Hf4MgRe24 were obtained from the Materials Project database (MP-ID: mp-3326272, 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_Hf4MgRe24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41366361
_cell_length_b 8.41366307
_cell_length_c 8.41366351
_cell_angle_alpha 109.47122170
_cell_angle_beta 109.47122040
_cell_angle_gamma 109.47122216
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf4MgRe24
_chemical_formula_sum 'Hf4 Mg1 Re24'
_cell_volume 458.49383099
_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 0.63333770 0.00000000 0.00000000 1.0
Hf Hf1 1 1.00000000 0.63333770 1.00000000 1.0
Hf Hf2 1 0.00000000 0.00000000 0.63333770 1.0
Hf Hf3 1 0.36666230 0.36666230 0.36666230 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Re Re5 1 0.39569385 0.67629897 1.00000000 1.0
Re Re6 1 0.71939588 0.32370103 0.32370103 1.0
Re Re7 1 0.39569385 0.00000000 0.67629897 1.0
Re Re8 1 0.67629897 0.39569385 1.00000000 1.0
Re Re9 1 1.00000000 0.39569385 0.67629897 1.0
Re Re10 1 0.32370103 0.71939588 0.32370103 1.0
Re Re11 1 0.32370103 0.32370103 0.71939588 1.0
Re Re12 1 1.00000000 0.67629897 0.39569385 1.0
Re Re13 1 0.67629897 0.00000000 0.39569385 1.0
Re Re14 1 0.60430615 0.60430615 0.28060412 1.0
Re Re15 1 0.28060412 0.60430615 0.60430615 1.0
Re Re16 1 0.60430615 0.28060412 0.60430615 1.0
Re Re17 1 0.37577951 0.19274470 0.00000000 1.0
Re Re18 1 0.18303481 0.80725530 0.80725530 1.0
Re Re19 1 0.37577951 0.00000000 0.19274470 1.0
Re Re20 1 0.19274470 0.37577951 0.00000000 1.0
Re Re21 1 0.00000000 0.37577951 0.19274470 1.0
Re Re22 1 0.80725530 0.18303481 0.80725530 1.0
Re Re23 1 0.80725530 0.80725530 0.18303481 1.0
Re Re24 1 0.00000000 0.19274470 0.37577951 1.0
Re Re25 1 0.19274470 0.00000000 0.37577951 1.0
Re Re26 1 0.62422049 0.62422049 0.81696519 1.0
Re Re27 1 0.81696519 0.62422049 0.62422049 1.0
Re Re28 1 0.62422049 0.81696519 0.62422049 1.0
