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Ba5Li2Ca5

Alexandria ALEX

Alex-ID: agm005653513 · 空间群: C2/m (#12)

基础信息

化学式
Ba5Li2Ca5
Alex-ID
agm005653513
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
572.31
ų
晶胞参数 a
6.1368
Å
晶胞参数 b
10.7013
Å
晶胞参数 c
9.9393
Å
α 角
70.30
°
β 角
72.04
°
γ 角
73.35
°

组成

元素组成(原子分数)
组成信息
化学式
Ba5Li2Ca5
Ba
5.00 · 41.7%
Li
2.00 · 16.7%
Ca
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0704
eV/atom
形成能
0.0674
eV/atom
校正后总能量
-22.6431
eV
原始总能量
-22.6431
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0107
eV
费米能级态密度
15.0272
总磁矩
-0.0007
μB

其他信息

原型 ID

A2B5C5_50_spg12

分解产物

Li2Ca Ba Ca

计算时间

2023-06-20 16:36:27.880094

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: agm005653513).

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 agm005653513
data_agm005653513
_cell_length_a     6.13679
_cell_length_b     10.70128
_cell_length_c     9.93930
_cell_angle_alpha  70.30269
_cell_angle_beta   72.04404
_cell_angle_gamma  73.34502
_cell_volume       572.31136
_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 0.50000 0.50000 0.50000 1.00000
  Ba2 Ba 0.38460 0.30361 0.92657 1.00000
  Ba3 Ba 0.33641 0.99869 0.32863 1.00000
  Ba4 Ba 0.66359 0.00131 0.67137 1.00000
  Ba5 Ba 0.61540 0.69639 0.07343 1.00000
  Li1 Li 0.85266 0.52797 0.76536 1.00000
  Li2 Li 0.14734 0.47203 0.23464 1.00000
  Ca1 Ca 0.92721 0.73381 0.41182 1.00000
  Ca2 Ca 0.25550 0.73034 0.75844 1.00000
  Ca3 Ca 0.74450 0.26966 0.24156 1.00000
  Ca4 Ca 0.07279 0.26619 0.58818 1.00000
  Ca5 Ca 0.00000 0.00000 0.00000 1.00000
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