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BaTl(WO3)2

Alexandria ALEX

Alex-ID: agm005272033 · 空间群: Cm (#8)

基础信息

化学式
BaTl(WO3)2
Alex-ID
agm005272033
元素数
4
位点数
20
空间群
Cm (#8)
晶系
monoclinic
体积
340.47
ų
晶胞参数 a
3.8935
Å
晶胞参数 b
3.8957
Å
晶胞参数 c
22.7755
Å
α 角
98.33
°
β 角
95.06
°
γ 角
89.65
°

组成

元素组成(原子分数)
组成信息
化学式
BaTl(WO3)2
Ba
2.00 · 10.0%
Tl
2.00 · 10.0%
W
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.4630
eV/atom
形成能
-1.7948
eV/atom
校正后总能量
-155.7854
eV
原始总能量
-129.9539
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
3.1185
总磁矩
2.5169
μB

其他信息

原型 ID

ABC2D6_2122_spg8

分解产物

BaWO4 Tl WO2

计算时间

2023-05-08 16:47:53.315723

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: agm005272033).

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 agm005272033
data_agm005272033
_cell_length_a     3.89351
_cell_length_b     3.89566
_cell_length_c     22.77551
_cell_angle_alpha  98.32848
_cell_angle_beta   95.05629
_cell_angle_gamma  89.65272
_cell_volume       340.47317
_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 0.16592 0.24717 0.32996 1.00000
  Ba2 Ba 0.83163 0.72052 0.66227 1.00000
  Tl1 Tl 0.72877 0.72920 0.45735 1.00000
  Tl2 Tl 0.26915 0.34250 0.53804 1.00000
  W1 W 0.53821 0.53863 0.08135 1.00000
  W2 W 0.39260 0.32132 0.78252 1.00000
  W3 W 0.60854 0.65491 0.21732 1.00000
  W4 W 0.46268 0.43723 0.91851 1.00000
  O1 O 0.89537 0.32494 0.78751 1.00000
  O2 O 0.03748 0.53674 0.07998 1.00000
  O3 O 0.21282 0.03953 0.43145 1.00000
  O4 O 0.46519 0.94161 0.92337 1.00000
  O5 O 0.79073 0.09152 0.57711 1.00000
  O6 O 0.60724 0.15522 0.21699 1.00000
  O7 O 0.10711 0.65656 0.21577 1.00000
  O8 O 0.34912 0.24816 0.69612 1.00000
  O9 O 0.39292 0.82155 0.78292 1.00000
  O10 O 0.53590 0.03462 0.07702 1.00000
  O11 O 0.96345 0.43916 0.92008 1.00000
  O12 O 0.65301 0.72848 0.30586 1.00000
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