Zr8As5

传统材料 TRA

MP-ID: mp-1215880 · 空间群: Pmc2_1 (#26)

Materials Project API

基础信息

化学式

Zr8As5

MP-ID

mp-1215880

元素数

位点数

密度

6.6774

g/cm³

体积

1,098.57

Å³

晶胞参数 a

3.7349

晶胞参数 b

10.2127

晶胞参数 c

28.8009

α 角

90.00

β 角

90.00

γ 角

90.00

空间群

Pmc2_1

点群

mm2

晶体系统

Orthorhombic

Bravais 格子

稳定性

堆积分数

能量属性

形成能/原子

-0.93708

eV/atom

能量/原子

-7.99341

eV/atom

凸包距离

0.0916

eV/atom

未修正能量

-7.9934

eV/atom

体积/原子

21.13

Å³

c/a 比

7.7112

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

总磁矩

0.0003

μB

磁有序

磁性位点数

磁化强度/体积

0.000000

μB/Å³

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

Zr · 0.615

元素家族

N/A

溶质分数

0.385

间隙分数

0.000

ROM 混合特征雷达

评级与分类

评级 Tier

评分

0.698

家族

Zr-based Alloy

基质元素

Zr · 0.615

关联任务

关联的计算任务 ID（1 个）

aaaebemk

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-1215880

参考引用

The crystal structure and related material properties of Zr8As5 were obtained from the Materials Project database (MP-ID: mp-1215880, 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_Zr8As5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73493100
_cell_length_b   10.21268100
_cell_length_c   28.80093400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr8As5
_chemical_formula_sum   'Zr32 As20'
_cell_volume   1098.57300135
_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
  Zr  Zr0  1  0.50000000  0.25794000  0.41798600  1.0
  Zr  Zr1  1  0.50000000  0.24111500  0.58286300  1.0
  Zr  Zr2  1  0.50000000  0.74206000  0.91798600  1.0
  Zr  Zr3  1  0.50000000  0.75888500  0.08286300  1.0
  Zr  Zr4  1  0.50000000  0.57398400  0.38066400  1.0
  Zr  Zr5  1  0.50000000  0.92403900  0.61891500  1.0
  Zr  Zr6  1  0.50000000  0.42601600  0.88066400  1.0
  Zr  Zr7  1  0.50000000  0.07596100  0.11891500  1.0
  Zr  Zr8  1  0.50000000  0.25502600  0.23583700  1.0
  Zr  Zr9  1  0.50000000  0.24484000  0.76535800  1.0
  Zr  Zr10  1  0.50000000  0.74497400  0.73583700  1.0
  Zr  Zr11  1  0.50000000  0.75516000  0.26535800  1.0
  Zr  Zr12  1  0.50000000  0.41138600  0.12646700  1.0
  Zr  Zr13  1  0.50000000  0.08520500  0.87355200  1.0
  Zr  Zr14  1  0.50000000  0.58861400  0.62646700  1.0
  Zr  Zr15  1  0.50000000  0.91479500  0.37355200  1.0
  Zr  Zr16  1  0.00000000  0.66336000  0.17096200  1.0
  Zr  Zr17  1  0.00000000  0.83938600  0.82988200  1.0
  Zr  Zr18  1  0.00000000  0.33664000  0.67096200  1.0
  Zr  Zr19  1  0.00000000  0.16061400  0.32988200  1.0
  Zr  Zr20  1  0.00000000  0.25146600  0.50057900  1.0
  Zr  Zr21  1  0.00000000  0.74853400  0.00057900  1.0
  Zr  Zr22  1  0.50000000  0.47640400  0.00752500  1.0
  Zr  Zr23  1  0.50000000  0.02022700  0.99328400  1.0
  Zr  Zr24  1  0.50000000  0.52359600  0.50752500  1.0
  Zr  Zr25  1  0.50000000  0.97977300  0.49328400  1.0
  Zr  Zr26  1  0.00000000  0.50204200  0.28332000  1.0
  Zr  Zr27  1  0.00000000  0.99653800  0.71655100  1.0
  Zr  Zr28  1  0.00000000  0.49795800  0.78332000  1.0
  Zr  Zr29  1  0.00000000  0.00346200  0.21655100  1.0
  Zr  Zr30  1  0.00000000  0.75418000  0.44376300  1.0
  Zr  Zr31  1  0.00000000  0.24582000  0.94376300  1.0
  As  As32  1  0.00000000  0.46400400  0.43976000  1.0
  As  As33  1  0.00000000  0.03804500  0.56152800  1.0
  As  As34  1  0.00000000  0.53599600  0.93976000  1.0
  As  As35  1  0.00000000  0.96195500  0.06152800  1.0
  As  As36  1  0.00000000  0.55824800  0.07670200  1.0
  As  As37  1  0.00000000  0.94626700  0.92523000  1.0
  As  As38  1  0.00000000  0.44175200  0.57670200  1.0
  As  As39  1  0.00000000  0.05373300  0.42523000  1.0
  As  As40  1  0.50000000  0.51342900  0.21388900  1.0
  As  As41  1  0.50000000  0.98566600  0.78541400  1.0
  As  As42  1  0.50000000  0.48657100  0.71388900  1.0
  As  As43  1  0.50000000  0.01433400  0.28541400  1.0
  As  As44  1  0.50000000  0.35377600  0.32857000  1.0
  As  As45  1  0.50000000  0.14299800  0.67146100  1.0
  As  As46  1  0.50000000  0.64622400  0.82857000  1.0
  As  As47  1  0.50000000  0.85700200  0.17146100  1.0
  As  As48  1  0.00000000  0.23233800  0.16287000  1.0
  As  As49  1  0.00000000  0.26821800  0.83906900  1.0
  As  As50  1  0.00000000  0.76766200  0.66287000  1.0
  As  As51  1  0.00000000  0.73178200  0.33906900  1.0

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