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BaTlF5

Alexandria ALEX

Alex-ID: agm077784489 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
BaTlF5
Alex-ID
agm077784489
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
316.40
ų
晶胞参数 a
6.3827
Å
晶胞参数 b
6.3827
Å
晶胞参数 c
7.7868
Å
α 角
90.00
°
β 角
90.00
°
γ 角
94.14
°

组成

元素组成（原子分数）
组成信息
化学式
BaTlF5
Ba
2.00 · 14.3%
Tl
2.00 · 14.3%
F
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0618
eV/atom
形成能
-2.9966
eV/atom
校正后总能量
-64.7363
eV
原始总能量
-64.7363
eV

电子结构

间接带隙
3.0065
eV
直接带隙
3.0997
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_1757_spg15

分解产物

BaTl2F8 Ba3Tl2F12

计算时间

2025-02-25 11:51:55

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: agm077784489).

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 agm077784489
data_agm077784489
_cell_length_a     6.38274
_cell_length_b     6.38274
_cell_length_c     7.78679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  94.13862
_cell_volume       316.40163
_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 0.39697 0.39697 0.75000 1.00000
  Ba2 Ba 0.60303 0.60303 0.25000 1.00000
  Tl1 Tl 0.13509 0.13509 0.25000 1.00000
  Tl2 Tl 0.86491 0.86491 0.75000 1.00000
  F1 F 0.34018 0.34018 0.07541 1.00000
  F2 F 0.65982 0.65982 0.92459 1.00000
  F3 F 0.34018 0.34018 0.42459 1.00000
  F4 F 0.65982 0.65982 0.57541 1.00000
  F5 F 0.10936 0.65888 0.75000 1.00000
  F6 F 0.89064 0.34112 0.25000 1.00000
  F7 F 0.65888 0.10936 0.75000 1.00000
  F8 F 0.34112 0.89064 0.25000 1.00000
  F9 F 0.00000 0.00000 0.00000 1.00000
  F10 F 0.00000 0.00000 0.50000 1.00000
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