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Ba2AlTlFe2O7

Alexandria ALEX

Alex-ID: agm005288334 · 空间群: P1 (#1)

基础信息

化学式
Ba2AlTlFe2O7
Alex-ID
agm005288334
元素数
5
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
198.46
ų
晶胞参数 a
3.9848
Å
晶胞参数 b
4.2605
Å
晶胞参数 c
11.8566
Å
α 角
86.32
°
β 角
81.75
°
γ 角
86.18
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2AlTlFe2O7
Ba
2.00 · 15.4%
Al
1.00 · 7.7%
Tl
1.00 · 7.7%
Fe
2.00 · 15.4%
O
7.00 · 53.8%

能量与稳定性

凸包上方能量
0.2863
eV/atom
形成能
-2.1750
eV/atom
校正后总能量
-89.8651
eV
原始总能量
-79.4830
eV

电子结构

间接带隙
0.0273
eV
直接带隙
0.9178
eV
费米能级态密度
0.3396
总磁矩
7.9898
μB

其他信息

原型 ID

ABC2D2E7_55_spg1

分解产物

Ba2Fe2O5 Ba3Al4O9 Ba(FeO2)2 Tl2O

计算时间

2023-05-06 14:45:18.778423

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: agm005288334).

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 agm005288334
data_agm005288334
_cell_length_a     3.98483
_cell_length_b     4.26048
_cell_length_c     11.85660
_cell_angle_alpha  86.31635
_cell_angle_beta   81.74907
_cell_angle_gamma  86.17542
_cell_volume       198.46096
_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 0.39998 0.48022 0.21636 1.00000
  Ba2 Ba 0.60626 0.55302 0.78327 1.00000
  Al1 Al 0.50365 0.50844 0.50026 1.00000
  Tl1 Tl 0.00445 0.07373 0.99926 1.00000
  Fe1 Fe 0.86854 0.95925 0.38505 1.00000
  Fe2 Fe 0.13819 0.05866 0.61626 1.00000
  O1 O 0.92058 0.96104 0.18071 1.00000
  O2 O 0.82371 0.44614 0.37878 1.00000
  O3 O 0.34795 0.88000 0.41873 1.00000
  O4 O 0.65898 0.14054 0.58312 1.00000
  O5 O 0.47917 0.35965 0.99872 1.00000
  O6 O 0.18269 0.57071 0.62129 1.00000
  O7 O 0.06585 0.00859 0.81819 1.00000
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