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BaAsRu

Alexandria ALEX

Alex-ID: agm002136409 · 空间群: P2_13 (#198)

基础信息

化学式
BaAsRu
Alex-ID
agm002136409
元素数
3
位点数
12
空间群
P2_13 (#198)
晶系
cubic
体积
308.99
ų
晶胞参数 a
6.7605
Å
晶胞参数 b
6.7605
Å
晶胞参数 c
6.7605
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaAsRu
Ru
4.00 · 33.3%
As
4.00 · 33.3%
Ba
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2769
eV/atom
形成能
-0.4655
eV/atom
校正后总能量
-68.9782
eV
原始总能量
-68.9782
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
14.2585
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_72_spg198

分解产物

Ba5As4 Ba(AsRu)2 Ru

计算时间

2018-06-10 19:28:17

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: agm002136409).

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 agm002136409
data_agm002136409
_cell_length_a     6.76054
_cell_length_b     6.76054
_cell_length_c     6.76054
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.99047
_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
  Ru1 Ru 0.59448 0.90552 0.09448 1.00000
  Ru2 Ru 0.09448 0.59448 0.90552 1.00000
  Ru3 Ru 0.40552 0.40552 0.40552 1.00000
  Ru4 Ru 0.90552 0.09448 0.59448 1.00000
  As1 As 0.15494 0.34506 0.65494 1.00000
  As2 As 0.65494 0.15494 0.34506 1.00000
  As3 As 0.34506 0.65494 0.15494 1.00000
  As4 As 0.84506 0.84506 0.84506 1.00000
  Ba1 Ba 0.63639 0.36361 0.86361 1.00000
  Ba2 Ba 0.36361 0.86361 0.63639 1.00000
  Ba3 Ba 0.13639 0.13639 0.13639 1.00000
  Ba4 Ba 0.86361 0.63639 0.36361 1.00000
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