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BaTm2F8

Alexandria ALEX

Alex-ID: agm002149196 · 空间群: P1 (#1)

基础信息

化学式
BaTm2F8
Alex-ID
agm002149196
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
165.40
ų
晶胞参数 a
5.1846
Å
晶胞参数 b
5.5804
Å
晶胞参数 c
7.5743
Å
α 角
118.38
°
β 角
119.96
°
γ 角
82.45
°

组成

元素组成(原子分数)
组成信息
化学式
BaTm2F8
Tm
2.00 · 18.2%
Ba
1.00 · 9.1%
F
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0923
eV/atom
形成能
-4.3599
eV/atom
校正后总能量
-70.1896
eV
原始总能量
-70.1896
eV

电子结构

间接带隙
6.4905
eV
直接带隙
6.4905
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_7_spg1

分解产物

BaTm2F8

计算时间

2018-06-13 00:14:46

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: agm002149196).

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 agm002149196
data_agm002149196
_cell_length_a     5.18461
_cell_length_b     5.58040
_cell_length_c     7.57433
_cell_angle_alpha  118.38499
_cell_angle_beta   119.96263
_cell_angle_gamma  82.45441
_cell_volume       165.40177
_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
  Tm1 Tm 0.66364 0.62385 0.30263 1.00000
  Tm2 Tm 0.18494 0.26392 0.62669 1.00000
  Ba1 Ba 0.95226 0.91986 0.97226 1.00000
  F1 F 0.39414 0.67749 0.83322 1.00000
  F2 F 0.75119 0.47223 0.54909 1.00000
  F3 F 0.80397 0.93805 0.27124 1.00000
  F4 F 0.19173 0.49257 0.03630 1.00000
  F5 F 0.06578 0.39910 0.35897 1.00000
  F6 F 0.40548 0.95996 0.44963 1.00000
  F7 F 0.59436 0.28762 0.94841 1.00000
  F8 F 0.99251 0.96535 0.65156 1.00000
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