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Zr7As3

Alexandria ALEX

Alex-ID: agm007809870 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式
Zr7As3
Alex-ID
agm007809870
元素数
2
位点数
20
空间群
P6_3mc (#186)
晶系
hexagonal
体积
414.65
ų
晶胞参数 a
9.3302
Å
晶胞参数 b
9.3302
Å
晶胞参数 c
5.5001
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Zr7As3
Zr
14.00 · 70.0%
As
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.0828
eV/atom
形成能
-0.7787
eV/atom
校正后总能量
-163.1443
eV
原始总能量
-163.1443
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
18.8381
总磁矩
0.0000
μB

其他信息

原型 ID

A3B7_71_spg36

分解产物

Zr7As4 Zr3As

计算时间

2024-05-26 18:20:56.937976

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007809870).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm007809870
data_agm007809870
_cell_length_a     9.33021
_cell_length_b     9.33021
_cell_length_c     5.50011
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       414.65334
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zr1 Zr 0.33333 0.66667 0.40434 1.00000
  Zr2 Zr 0.66667 0.33333 0.90434 1.00000
  Zr3 Zr 0.12548 0.87452 0.21193 1.00000
  Zr4 Zr 0.74904 0.87452 0.21193 1.00000
  Zr5 Zr 0.12548 0.25096 0.21193 1.00000
  Zr6 Zr 0.87452 0.12548 0.71193 1.00000
  Zr7 Zr 0.25096 0.12548 0.71193 1.00000
  Zr8 Zr 0.87452 0.74904 0.71193 1.00000
  Zr9 Zr 0.53549 0.46451 0.48953 1.00000
  Zr10 Zr 0.92902 0.46451 0.48953 1.00000
  Zr11 Zr 0.53549 0.07098 0.48953 1.00000
  Zr12 Zr 0.46451 0.53549 0.98953 1.00000
  Zr13 Zr 0.07098 0.53549 0.98953 1.00000
  Zr14 Zr 0.46451 0.92902 0.98953 1.00000
  As1 As 0.80913 0.19087 0.19003 1.00000
  As2 As 0.38173 0.19087 0.19003 1.00000
  As3 As 0.80913 0.61827 0.19003 1.00000
  As4 As 0.19087 0.80913 0.69003 1.00000
  As5 As 0.61827 0.80913 0.69003 1.00000
  As6 As 0.19087 0.38173 0.69003 1.00000
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