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Ba2CaAc

Alexandria ALEX

Alex-ID: agm005652610 · 空间群: C2/c (#15)

基础信息

化学式
Ba2CaAc
Alex-ID
agm005652610
元素数
3
位点数
8
空间群
C2/c (#15)
晶系
monoclinic
体积
444.49
ų
晶胞参数 a
7.0158
Å
晶胞参数 b
7.3322
Å
晶胞参数 c
10.1267
Å
α 角
68.78
°
β 角
98.36
°
γ 角
113.75
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2CaAc
Ba
4.00 · 50.0%
Ca
2.00 · 25.0%
Ac
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.2217
eV/atom
形成能
0.2217
eV/atom
校正后总能量
-18.1382
eV
原始总能量
-18.1382
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
15.4887
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_7576_spg15

分解产物

Ba Ca Ac

计算时间

2023-07-14 20:22:22.981334

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: agm005652610).

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 agm005652610
data_agm005652610
_cell_length_a     7.01576
_cell_length_b     7.33221
_cell_length_c     10.12668
_cell_angle_alpha  68.78347
_cell_angle_beta   98.36483
_cell_angle_gamma  113.75049
_cell_volume       444.49047
_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 0.93633 0.92945 0.77908 1.00000
  Ba2 Ba 0.06367 0.07055 0.22092 1.00000
  Ba3 Ba 0.56375 0.29146 0.77910 1.00000
  Ba4 Ba 0.43625 0.70854 0.22090 1.00000
  Ca1 Ca 0.25040 0.56935 0.86099 1.00000
  Ca2 Ca 0.74960 0.43065 0.13901 1.00000
  Ac1 Ac 0.00000 0.50000 0.50000 1.00000
  Ac2 Ac 0.50000 0.00000 0.50000 1.00000
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