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BaThBr4

Alexandria ALEX

Alex-ID: agm002201561 · 空间群: C2/c (#15)

基础信息

化学式
BaThBr4
Alex-ID
agm002201561
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
411.60
ų
晶胞参数 a
7.2797
Å
晶胞参数 b
8.2316
Å
晶胞参数 c
8.5622
Å
α 角
113.22
°
β 角
109.09
°
γ 角
101.76
°

组成

元素组成(原子分数)
组成信息
化学式
BaThBr4
Br
8.00 · 66.7%
Ba
2.00 · 16.7%
Th
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1858
eV/atom
形成能
-1.6544
eV/atom
校正后总能量
-51.9264
eV
原始总能量
-51.9264
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0096
eV
费米能级态密度
10.6798
总磁矩
0.0001
μB

其他信息

原型 ID

ABC4_167_spg15

分解产物

ThBr2 BaBr2

计算时间

2018-07-17 00:41:52

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: agm002201561).

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 agm002201561
data_agm002201561
_cell_length_a     7.27967
_cell_length_b     8.23155
_cell_length_c     8.56219
_cell_angle_alpha  113.21523
_cell_angle_beta   109.08963
_cell_angle_gamma  101.76033
_cell_volume       411.59872
_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
  Br1 Br 0.01432 0.23070 0.88053 1.00000
  Br2 Br 0.36613 0.64978 0.88054 1.00000
  Br3 Br 0.98568 0.76930 0.11947 1.00000
  Br4 Br 0.63387 0.35022 0.11946 1.00000
  Br5 Br 0.35138 0.93372 0.65993 1.00000
  Br6 Br 0.80858 0.72617 0.65994 1.00000
  Br7 Br 0.64862 0.06628 0.34007 1.00000
  Br8 Br 0.19142 0.27383 0.34006 1.00000
  Ba1 Ba 0.38555 0.63553 0.27109 1.00000
  Ba2 Ba 0.61445 0.36447 0.72891 1.00000
  Th1 Th 0.25179 0.00182 0.00362 1.00000
  Th2 Th 0.74822 0.99818 0.99639 1.00000
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