导航

HEAS Data Platform · 材料科学计算数据库

BaGeF7

Alexandria ALEX

Alex-ID: agm024137248 · 空间群: P-1 (#2)

基础信息

化学式
BaGeF7
Alex-ID
agm024137248
元素数
3
位点数
18
空间群
P-1 (#2)
晶系
triclinic
体积
301.80
ų
晶胞参数 a
5.4199
Å
晶胞参数 b
6.7345
Å
晶胞参数 c
8.3465
Å
α 角
96.24
°
β 角
92.83
°
γ 角
85.89
°

组成

元素组成(原子分数)
组成信息
化学式
BaGeF7
Ba
2.00 · 11.1%
Ge
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0367
eV/atom
形成能
-3.0273
eV/atom
校正后总能量
-87.4585
eV
原始总能量
-87.4585
eV

电子结构

间接带隙
0.9544
eV
直接带隙
0.9639
eV
费米能级态密度
-0.1815
总磁矩
2.1963
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

BaF9 BaGeF6 GeF4

计算时间

2025-01-01 14:36:24

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: agm024137248).

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 agm024137248
data_agm024137248
_cell_length_a     5.41987
_cell_length_b     6.73447
_cell_length_c     8.34648
_cell_angle_alpha  96.24319
_cell_angle_beta   92.82789
_cell_angle_gamma  85.89468
_cell_volume       301.79734
_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 0.23177 0.19014 0.20663 1.00000
  Ba2 Ba 0.70072 0.80981 0.79333 1.00000
  Ge1 Ge 0.69288 0.68768 0.28156 1.00000
  Ge2 Ge 0.23945 0.31232 0.71844 1.00000
  F1 F 0.53665 0.47165 0.31653 1.00000
  F2 F 0.20739 0.90387 0.91801 1.00000
  F3 F 0.96722 0.53993 0.21342 1.00000
  F4 F 0.72535 0.09613 0.08203 1.00000
  F5 F 0.10446 0.27346 0.51589 1.00000
  F6 F 0.49498 0.13430 0.66150 1.00000
  F7 F 0.43763 0.86584 0.33872 1.00000
  F8 F 0.96482 0.45991 0.78634 1.00000
  F9 F 0.05444 0.07672 0.75256 1.00000
  F10 F 0.58017 0.68729 0.07256 1.00000
  F11 F 0.82817 0.72631 0.48405 1.00000
  F12 F 0.87811 0.92318 0.24747 1.00000
  F13 F 0.39548 0.52847 0.68346 1.00000
  F14 F 0.35191 0.31300 0.92750 1.00000
获取直接链接