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BaCaB

Alexandria ALEX

Alex-ID: agm002089697 · 空间群: R3m (#160)

基础信息

化学式
BaCaB
Alex-ID
agm002089697
元素数
3
位点数
12
空间群
R3m (#160)
晶系
trigonal
体积
460.49
ų
晶胞参数 a
13.3933
Å
晶胞参数 b
4.4989
Å
晶胞参数 c
7.7913
Å
α 角
90.00
°
β 角
101.22
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaCaB
Ca
4.00 · 33.3%
B
4.00 · 33.3%
Ba
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.3602
eV/atom
形成能
0.1967
eV/atom
校正后总能量
-40.0489
eV
原始总能量
-40.0489
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1321
eV
费米能级态密度
5.8829
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC_3225_spg160

分解产物

CaB4 Ba Ca

计算时间

2021-09-26 08:46:06

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: agm002089697).

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 agm002089697
data_agm002089697
_cell_length_a     13.39330
_cell_length_b     4.49894
_cell_length_c     7.79127
_cell_angle_alpha  90.00000
_cell_angle_beta   101.22128
_cell_angle_gamma  90.00000
_cell_volume       460.49360
_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
  Ca1 Ca 0.01125 0.00000 0.99037 1.00000
  Ca2 Ca 0.01125 0.50000 0.49037 1.00000
  Ca3 Ca 0.79459 0.00000 0.25114 1.00000
  Ca4 Ca 0.79459 0.50000 0.75114 1.00000
  B1 B 0.11729 0.00000 0.35960 1.00000
  B2 B 0.11729 0.50000 0.85960 1.00000
  B3 B 0.99999 0.00000 0.31984 1.00000
  B4 B 0.99999 0.50000 0.81984 1.00000
  Ba1 Ba 0.23756 0.00000 0.73329 1.00000
  Ba2 Ba 0.23756 0.50000 0.23329 1.00000
  Ba3 Ba 0.53833 0.00000 0.49989 1.00000
  Ba4 Ba 0.53833 0.50000 0.99989 1.00000
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