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Eu5As4

Alexandria ALEX

Alex-ID: agm005284550 · 空间群: Cmce (#64)

基础信息

化学式
Eu5As4
Alex-ID
agm005284550
元素数
2
位点数
18
空间群
Cmce (#64)
晶系
orthorhombic
体积
493.43
ų
晶胞参数 a
8.6784
Å
晶胞参数 b
8.6784
Å
晶胞参数 c
8.0213
Å
α 角
90.00
°
β 角
90.00
°
γ 角
125.24
°

组成

元素组成(原子分数)
组成信息
化学式
Eu5As4
Eu
10.00 · 55.6%
As
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0263
eV/atom
形成能
-1.1928
eV/atom
校正后总能量
-161.4102
eV
原始总能量
-161.4102
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
78.9800
总磁矩
69.9637
μB

其他信息

原型 ID

A4B5_24_spg64

分解产物

EuAs Eu4As3

计算时间

2023-05-07 13:18:32.679544

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: agm005284550).

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 agm005284550
data_agm005284550
_cell_length_a     8.67844
_cell_length_b     8.67844
_cell_length_c     8.02130
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  125.23732
_cell_volume       493.43262
_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
  Eu1 Eu 0.47183 0.18793 0.16582 1.00000
  Eu2 Eu 0.81207 0.52817 0.83418 1.00000
  Eu3 Eu 0.31207 0.02817 0.66582 1.00000
  Eu4 Eu 0.97183 0.68793 0.33418 1.00000
  Eu5 Eu 0.52817 0.81207 0.83418 1.00000
  Eu6 Eu 0.18793 0.47183 0.16582 1.00000
  Eu7 Eu 0.68793 0.97183 0.33418 1.00000
  Eu8 Eu 0.02817 0.31207 0.66582 1.00000
  Eu9 Eu 0.50000 0.50000 0.50000 1.00000
  Eu10 Eu 0.00000 0.00000 0.00000 1.00000
  As1 As 0.70055 0.29945 0.50000 1.00000
  As2 As 0.20055 0.79945 0.00000 1.00000
  As3 As 0.29945 0.70055 0.50000 1.00000
  As4 As 0.79945 0.20055 0.00000 1.00000
  As5 As 0.62228 0.62228 0.12305 1.00000
  As6 As 0.37772 0.37772 0.87695 1.00000
  As7 As 0.87772 0.87772 0.62305 1.00000
  As8 As 0.12228 0.12228 0.37695 1.00000
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