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FeCuAs6

Alexandria ALEX

Alex-ID: agm005802085 · 空间群: C2/m (#12)

基础信息

化学式
FeCuAs6
Alex-ID
agm005802085
元素数
3
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
299.79
ų
晶胞参数 a
7.2713
Å
晶胞参数 b
7.2713
Å
晶胞参数 c
7.3346
Å
α 角
108.95
°
β 角
109.49
°
γ 角
109.62
°

组成

元素组成(原子分数)
组成信息
化学式
FeCuAs6
Fe
2.00 · 12.5%
Cu
2.00 · 12.5%
As
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0293
eV/atom
形成能
-0.0704
eV/atom
校正后总能量
-82.1657
eV
原始总能量
-82.1657
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1256
eV
费米能级态密度
6.7819
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_89_spg12

分解产物

FeAs2 As Cu

计算时间

2023-07-24 19:29:46.134112

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: agm005802085).

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 agm005802085
data_agm005802085
_cell_length_a     7.27134
_cell_length_b     7.27134
_cell_length_c     7.33460
_cell_angle_alpha  108.95455
_cell_angle_beta   109.49173
_cell_angle_gamma  109.62012
_cell_volume       299.79121
_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
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  As1 As 0.14962 0.64261 0.79223 1.00000
  As2 As 0.85038 0.35739 0.20777 1.00000
  As3 As 0.85009 0.66429 0.51439 1.00000
  As4 As 0.14991 0.33571 0.48561 1.00000
  As5 As 0.80324 0.13976 0.64240 1.00000
  As6 As 0.19676 0.86024 0.35760 1.00000
  As7 As 0.50264 0.83916 0.64240 1.00000
  As8 As 0.49736 0.16084 0.35760 1.00000
  As9 As 0.66488 0.80293 0.15950 1.00000
  As10 As 0.33512 0.19707 0.84050 1.00000
  As11 As 0.64343 0.50538 0.84050 1.00000
  As12 As 0.35657 0.49462 0.15950 1.00000
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