Hf5As3
传统材料 TRAMP-ID: mp-1197748 · 空间群: Pnma (#62)
基础信息
化学式
Hf5As3
MP-ID
mp-1197748
元素数
2
位点数
64
密度
11.9386
g/cm³
体积
1,243.15
ų
晶胞参数 a
3.6196
Å
晶胞参数 b
12.4055
Å
晶胞参数 c
27.6855
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pnma
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
Yes
堆积分数
-
能量属性
形成能/原子
-0.86514
eV/atom
能量/原子
-8.83968
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-8.8397
eV/atom
体积/原子
19.42
ų
c/a 比
7.6489
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
0.0036
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 · 0.625
元素家族
N/A
溶质分数
0.375
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.599
家族
Binary Alloy
基质元素
Hf · 0.625
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-1197748
参考引用
The crystal structure and related material properties of Hf5As3 were obtained from the Materials Project database (MP-ID: mp-1197748, 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_Hf5As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61957200
_cell_length_b 12.40546300
_cell_length_c 27.68553700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5As3
_chemical_formula_sum 'Hf40 As24'
_cell_volume 1243.14889828
_cell_formula_units_Z 8
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 0.25000000 0.88012000 0.72688400 1.0
Hf Hf1 1 0.25000000 0.61988000 0.22688400 1.0
Hf Hf2 1 0.75000000 0.11988000 0.27311600 1.0
Hf Hf3 1 0.75000000 0.38012000 0.77311600 1.0
Hf Hf4 1 0.25000000 0.53942000 0.82345200 1.0
Hf Hf5 1 0.25000000 0.96058000 0.32345200 1.0
Hf Hf6 1 0.75000000 0.46058000 0.17654800 1.0
Hf Hf7 1 0.75000000 0.03942000 0.67654800 1.0
Hf Hf8 1 0.25000000 0.92659900 0.60136600 1.0
Hf Hf9 1 0.25000000 0.57340100 0.10136600 1.0
Hf Hf10 1 0.75000000 0.07340100 0.39863400 1.0
Hf Hf11 1 0.75000000 0.42659900 0.89863400 1.0
Hf Hf12 1 0.25000000 0.20879400 0.62376100 1.0
Hf Hf13 1 0.25000000 0.29120600 0.12376100 1.0
Hf Hf14 1 0.75000000 0.79120600 0.37623900 1.0
Hf Hf15 1 0.75000000 0.70879400 0.87623900 1.0
Hf Hf16 1 0.25000000 0.65098300 0.63769300 1.0
Hf Hf17 1 0.25000000 0.84901700 0.13769300 1.0
Hf Hf18 1 0.75000000 0.34901700 0.36230700 1.0
Hf Hf19 1 0.75000000 0.15098300 0.86230700 1.0
Hf Hf20 1 0.25000000 0.15957900 0.76129500 1.0
Hf Hf21 1 0.25000000 0.34042100 0.26129500 1.0
Hf Hf22 1 0.75000000 0.84042100 0.23870500 1.0
Hf Hf23 1 0.75000000 0.65957900 0.73870500 1.0
Hf Hf24 1 0.25000000 0.94302200 0.84921200 1.0
Hf Hf25 1 0.25000000 0.55697800 0.34921200 1.0
Hf Hf26 1 0.75000000 0.05697800 0.15078800 1.0
Hf Hf27 1 0.75000000 0.44302200 0.65078800 1.0
Hf Hf28 1 0.25000000 0.80328300 0.95539100 1.0
Hf Hf29 1 0.25000000 0.69671700 0.45539100 1.0
Hf Hf30 1 0.75000000 0.19671700 0.04460900 1.0
Hf Hf31 1 0.75000000 0.30328300 0.54460900 1.0
Hf Hf32 1 0.25000000 0.08387800 0.96790400 1.0
Hf Hf33 1 0.25000000 0.41612200 0.46790400 1.0
Hf Hf34 1 0.75000000 0.91612200 0.03209600 1.0
Hf Hf35 1 0.75000000 0.58387800 0.53209600 1.0
Hf Hf36 1 0.25000000 0.38882700 0.99867100 1.0
Hf Hf37 1 0.25000000 0.11117300 0.49867100 1.0
Hf Hf38 1 0.75000000 0.61117300 0.00132900 1.0
Hf Hf39 1 0.75000000 0.88882700 0.50132900 1.0
As As40 1 0.25000000 0.75021100 0.54884000 1.0
As As41 1 0.25000000 0.74978900 0.04884000 1.0
As As42 1 0.75000000 0.24978900 0.45116000 1.0
As As43 1 0.75000000 0.25021100 0.95116000 1.0
As As44 1 0.25000000 0.44983300 0.57667400 1.0
As As45 1 0.25000000 0.05016700 0.07667400 1.0
As As46 1 0.75000000 0.55016700 0.42332600 1.0
As As47 1 0.75000000 0.94983300 0.92332600 1.0
As As48 1 0.25000000 0.50233400 0.72051400 1.0
As As49 1 0.25000000 0.99766600 0.22051400 1.0
As As50 1 0.75000000 0.49766600 0.27948600 1.0
As As51 1 0.75000000 0.00233400 0.77948600 1.0
As As52 1 0.25000000 0.75078200 0.80260300 1.0
As As53 1 0.25000000 0.74921800 0.30260300 1.0
As As54 1 0.75000000 0.24921800 0.19739700 1.0
As As55 1 0.75000000 0.25078200 0.69739700 1.0
As As56 1 0.25000000 0.31141700 0.83958400 1.0
As As57 1 0.25000000 0.18858300 0.33958400 1.0
As As58 1 0.75000000 0.68858300 0.16041600 1.0
As As59 1 0.75000000 0.81141700 0.66041600 1.0
As As60 1 0.25000000 0.57968400 0.92743600 1.0
As As61 1 0.25000000 0.92031600 0.42743600 1.0
As As62 1 0.75000000 0.42031600 0.07256400 1.0
As As63 1 0.75000000 0.07968400 0.57256400 1.0