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TiFe2Bi2PbO9

Alexandria ALEX

Alex-ID: agm005265646 · 空间群: Cmm2 (#35)

基础信息

化学式
TiFe2Bi2PbO9
Alex-ID
agm005265646
元素数
5
位点数
15
空间群
Cmm2 (#35)
晶系
orthorhombic
体积
209.18
ų
晶胞参数 a
8.4834
Å
晶胞参数 b
8.4834
Å
晶胞参数 c
4.8293
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.00
°

组成

元素组成(原子分数)
组成信息
化学式
TiFe2Bi2PbO9
Ti
1.00 · 6.7%
Fe
2.00 · 13.3%
Bi
2.00 · 13.3%
Pb
1.00 · 6.7%
O
9.00 · 60.0%

能量与稳定性

凸包上方能量
0.0047
eV/atom
形成能
-2.0686
eV/atom
校正后总能量
-111.9433
eV
原始总能量
-100.1567
eV

电子结构

间接带隙
1.7895
eV
直接带隙
2.1659
eV
费米能级态密度
0.0000
总磁矩
10.0074
μB

其他信息

原型 ID

ABC2D2E9_3_spg65

分解产物

TiBi2O5 Fe2O3 PbO

计算时间

2023-05-07 00:04:56.342137

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: agm005265646).

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 agm005265646
data_agm005265646
_cell_length_a     8.48337
_cell_length_b     8.48337
_cell_length_c     4.82927
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.99691
_cell_volume       209.17638
_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
  Ti1 Ti 0.50000 0.50000 0.51690 1.00000
  Fe1 Fe 0.16444 0.83556 0.50619 1.00000
  Fe2 Fe 0.83556 0.16444 0.50619 1.00000
  Bi1 Bi 0.67390 0.32610 0.93504 1.00000
  Bi2 Bi 0.32610 0.67390 0.93504 1.00000
  Pb1 Pb 0.00000 0.00000 0.95696 1.00000
  O1 O 0.50000 0.00000 0.65412 1.00000
  O2 O 0.82790 0.65957 0.63891 1.00000
  O3 O 0.17210 0.34043 0.63891 1.00000
  O4 O 0.65957 0.82790 0.63891 1.00000
  O5 O 0.00000 0.50000 0.65412 1.00000
  O6 O 0.34043 0.17210 0.63891 1.00000
  O7 O 0.81855 0.18145 0.12482 1.00000
  O8 O 0.18145 0.81855 0.12482 1.00000
  O9 O 0.50000 0.50000 0.15407 1.00000
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