导航

HEAS Data Platform · 材料科学计算数据库

BaCr2As3

Alexandria ALEX

Alex-ID: agm005690175 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
BaCr2As3
Alex-ID
agm005690175
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
288.05
ų
晶胞参数 a
5.8283
Å
晶胞参数 b
8.2757
Å
晶胞参数 c
7.2654
Å
α 角
124.72
°
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
BaCr2As3
Ba
2.00 · 16.7%
Cr
4.00 · 33.3%
As
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0960
eV/atom
形成能
-0.4101
eV/atom
校正后总能量
-75.1568
eV
原始总能量
-75.1568
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
6.8619
总磁矩
8.6230
μB

其他信息

原型 ID

AB2C3_80_spg63

分解产物

Ba3As4 Cr5As4 CrAs

计算时间

2023-08-17 11:48:32.663480

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: agm005690175).

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 agm005690175
data_agm005690175
_cell_length_a     5.82833
_cell_length_b     8.27572
_cell_length_c     7.26540
_cell_angle_alpha  124.71743
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.04825
_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
  Ba1 Ba 0.75000 0.29592 0.59184 1.00000
  Ba2 Ba 0.25000 0.70408 0.40816 1.00000
  Cr1 Cr 0.50000 0.17173 0.00000 1.00000
  Cr2 Cr 0.50000 0.82827 1.00000 1.00000
  Cr3 Cr 0.00000 0.82827 1.00000 1.00000
  Cr4 Cr 0.00000 0.17173 0.00000 1.00000
  As1 As 0.25000 0.55879 0.78793 1.00000
  As2 As 0.75000 0.44121 0.21207 1.00000
  As3 As 0.75000 0.77086 0.21207 1.00000
  As4 As 0.25000 0.22914 0.78793 1.00000
  As5 As 0.25000 0.11338 0.22677 1.00000
  As6 As 0.75000 0.88662 0.77323 1.00000
获取直接链接