基础信息
化学式
Hf4Zr2As3
MP-ID
mp-3304252
元素数
3
位点数
36
密度
10.4581
g/cm³
体积
712.08
ų
晶胞参数 a
3.7046
Å
晶胞参数 b
12.4790
Å
晶胞参数 c
15.4032
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pnnm
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
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 |
|---|---|---|---|
| 9.12 | 9.6962 | 9.5 | (0,1,1) |
| 13.51 | 6.5539 | 5.2 | (0,1,2) |
| 14.19 | 6.2395 | 3.8 | (0,2,0) |
| 15.32 | 5.7830 | 6.8 | (0,2,1) |
| 18.30 | 4.8481 | 5.3 | (0,2,2) |
| 18.69 | 4.7482 | 4.1 | (0,1,3) |
| 23.10 | 3.8508 | 2.3 | (0,0,4) |
| 24.19 | 3.6796 | 2.2 | (0,1,4) |
| 24.72 | 3.6019 | 3.6 | (1,0,1) |
| 25.07 | 3.5514 | 3.5 | (1,1,0) |
| 25.74 | 3.4606 | 19.2 | (1,1,1) |
| 27.21 | 3.2770 | 4.5 | (0,2,4) |
| 27.60 | 3.2321 | 1.1 | (0,3,3) |
| 27.66 | 3.2250 | 3.0 | (1,1,2) |
| 28.61 | 3.1197 | 4.9 | (0,4,0) |
| 29.74 | 3.0042 | 2.4 | (1,0,3) |
| 29.87 | 2.9909 | 1.2 | (0,1,5) |
| 30.37 | 2.9436 | 19.7 | (1,2,2) |
| 30.61 | 2.9208 | 1.4 | (1,1,3) |
| 30.93 | 2.8915 | 1.4 | (0,4,2) |
| 31.66 | 2.8258 | 1.7 | (0,3,4) |
| 32.36 | 2.7665 | 52.8 | (1,3,0) |
| 32.89 | 2.7229 | 5.4 | (1,3,1) |
| 33.61 | 2.6662 | 6.4 | (0,4,3) |
能量属性
形成能/原子
-0.97316
eV/atom
能量/原子
-30.99848
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-30.9985
eV/atom
体积/原子
19.78
ų
c/a 比
4.1579
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
0.0010
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
Hf · 0.444
元素家族
N/A
溶质分数
0.556
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.434
家族
Hf-rich Multi-Component
基质元素
Hf · 0.444
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-3304252
参考引用
The crystal structure and related material properties of Hf4Zr2As3 were obtained from the Materials Project database (MP-ID: mp-3304252, 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_Hf4Zr2As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70458304
_cell_length_b 12.47897573
_cell_length_c 15.40320087
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf4Zr2As3
_chemical_formula_sum 'Hf16 Zr8 As12'
_cell_volume 712.08076274
_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
Hf Hf0 1 0.50000000 0.08406104 0.42555453 1.0
Hf Hf1 1 0.50000000 0.91593896 0.57444547 1.0
Hf Hf2 1 0.00000000 0.41593896 0.92555453 1.0
Hf Hf3 1 0.00000000 0.58406104 0.07444547 1.0
Hf Hf4 1 0.50000000 0.97324659 0.10610770 1.0
Hf Hf5 1 0.50000000 0.02675341 0.89389230 1.0
Hf Hf6 1 0.00000000 0.52675341 0.60610770 1.0
Hf Hf7 1 0.00000000 0.47324659 0.39389230 1.0
Hf Hf8 1 0.50000000 0.31206070 0.29283206 1.0
Hf Hf9 1 0.50000000 0.68793930 0.70716794 1.0
Hf Hf10 1 0.00000000 0.18793930 0.79283206 1.0
Hf Hf11 1 0.00000000 0.81206070 0.20716794 1.0
Hf Hf12 1 0.50000000 0.38582050 0.08076463 1.0
Hf Hf13 1 0.50000000 0.61417950 0.91923537 1.0
Hf Hf14 1 0.00000000 0.11417950 0.58076463 1.0
Hf Hf15 1 0.00000000 0.88582050 0.41923537 1.0
Zr Zr16 1 0.50000000 0.65354525 0.47793036 1.0
Zr Zr17 1 0.50000000 0.34645475 0.52206964 1.0
Zr Zr18 1 0.00000000 0.84645475 0.97793036 1.0
Zr Zr19 1 0.00000000 0.15354525 0.02206964 1.0
Zr Zr20 1 0.50000000 0.59805736 0.24284511 1.0
Zr Zr21 1 0.50000000 0.40194264 0.75715489 1.0
Zr Zr22 1 0.00000000 0.90194264 0.74284511 1.0
Zr Zr23 1 0.00000000 0.09805736 0.25715489 1.0
As As24 1 0.50000000 0.93914009 0.28897457 1.0
As As25 1 0.50000000 0.06085991 0.71102543 1.0
As As26 1 0.00000000 0.56085991 0.78897457 1.0
As As27 1 0.00000000 0.43914009 0.21102543 1.0
As As28 1 0.50000000 0.74331906 0.08843691 1.0
As As29 1 0.50000000 0.25668094 0.91156309 1.0
As As30 1 0.00000000 0.75668094 0.58843691 1.0
As As31 1 0.00000000 0.24331906 0.41156309 1.0
As As32 1 0.50000000 0.18895871 0.15017220 1.0
As As33 1 0.50000000 0.81104129 0.84982780 1.0
As As34 1 0.00000000 0.31104129 0.65017220 1.0
As As35 1 0.00000000 0.68895871 0.34982780 1.0
