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ThBiBrO2

Alexandria ALEX

Alex-ID: agm002297571 · 空间群: P2_1/m (#11)

基础信息

化学式
ThBiBrO2
Alex-ID
agm002297571
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
307.02
ų
晶胞参数 a
4.2295
Å
晶胞参数 b
7.5080
Å
晶胞参数 c
9.9388
Å
α 角
76.60
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ThBiBrO2
O
4.00 · 40.0%
Br
2.00 · 20.0%
Bi
2.00 · 20.0%
Th
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.3188
eV/atom
形成能
-2.5008
eV/atom
校正后总能量
-70.7937
eV
原始总能量
-67.9845
eV

电子结构

间接带隙
0.9770
eV
直接带隙
0.9909
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_116_spg11

分解产物

BiBr3 ThO2 Bi

计算时间

2018-10-14 12:09:31

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: agm002297571).

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 agm002297571
data_agm002297571
_cell_length_a     4.22952
_cell_length_b     7.50804
_cell_length_c     9.93880
_cell_angle_alpha  76.60242
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       307.02171
_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
  O1 O 0.75000 0.77264 0.72375 1.00000
  O2 O 0.25000 0.22736 0.27625 1.00000
  O3 O 0.75000 0.41067 0.06650 1.00000
  O4 O 0.25000 0.58933 0.93350 1.00000
  Br1 Br 0.25000 0.85046 0.14609 1.00000
  Br2 Br 0.75000 0.14954 0.85391 1.00000
  Bi1 Bi 0.25000 0.14884 0.49729 1.00000
  Bi2 Bi 0.75000 0.85116 0.50270 1.00000
  Th1 Th 0.25000 0.29037 0.06113 1.00000
  Th2 Th 0.75000 0.70962 0.93887 1.00000
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