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Ba3Ca2Th3

Alexandria ALEX

Alex-ID: agm009351046 · 空间群: Immm (#71)

基础信息

化学式
Ba3Ca2Th3
Alex-ID
agm009351046
元素数
3
位点数
8
空间群
Immm (#71)
晶系
orthorhombic
体积
335.09
ų
晶胞参数 a
10.8690
Å
晶胞参数 b
10.8690
Å
晶胞参数 c
10.8690
Å
α 角
151.46
°
β 角
146.78
°
γ 角
44.35
°

组成

元素组成(原子分数)
组成信息
化学式
Ba3Ca2Th3
Ba
3.00 · 37.5%
Ca
2.00 · 25.0%
Th
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.3852
eV/atom
形成能
0.3852
eV/atom
校正后总能量
-28.9577
eV
原始总能量
-28.9577
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0220
eV
费米能级态密度
11.8766
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_15_spg12

分解产物

Ba Ca Th

计算时间

2024-06-24 11:43:41.665630

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: agm009351046).

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 agm009351046
data_agm009351046
_cell_length_a     10.86903
_cell_length_b     10.86903
_cell_length_c     10.86903
_cell_angle_alpha  151.46077
_cell_angle_beta   146.78263
_cell_angle_gamma  44.34955
_cell_volume       335.09243
_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 0.87144 0.37144 0.50000 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.12856 0.62856 0.50000 1.00000
  Ca1 Ca 0.25778 0.25778 0.00000 1.00000
  Ca2 Ca 0.74222 0.74222 0.00000 1.00000
  Th1 Th 0.39527 0.89527 0.50000 1.00000
  Th2 Th 0.60473 0.10473 0.50000 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
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