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LaFeTeO6

Alexandria ALEX

Alex-ID: agm005524399 · 空间群: Pc (#7)

Alexandria Database API

基础信息

化学式
LaFeTeO6
Alex-ID
agm005524399
元素数
4
位点数
18
空间群
Pc (#7)
晶系
monoclinic
体积
239.77
ų
晶胞参数 a
5.5259
Å
晶胞参数 b
7.8118
Å
晶胞参数 c
5.5543
Å
α 角
90.00
°
β 角
90.00
°
γ 角
89.96
°

组成

元素组成（原子分数）
组成信息
化学式
LaFeTeO6
Te
2.00 · 11.1%
Fe
2.00 · 11.1%
O
12.00 · 66.7%
La
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1697
eV/atom
形成能
-2.2392
eV/atom
校正后总能量
-132.8674
eV
原始总能量
-118.9739
eV

电子结构

间接带隙
1.3503
eV
直接带隙
1.4020
eV
费米能级态密度
-0.0006
总磁矩
10.1201
μB

其他信息

原型 ID

ABCD6_22_spg7

分解产物

LaFeTeO6

计算时间

2023-08-19 16:07:29

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: agm005524399).

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 agm005524399
data_agm005524399
_cell_length_a     5.52595
_cell_length_b     7.81185
_cell_length_c     5.55432
_cell_angle_alpha  90.00043
_cell_angle_beta   90.00039
_cell_angle_gamma  89.96122
_cell_volume       239.76786
_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
  Te1 Te 0.99802 0.49920 0.50646 1.00000
  Te2 Te 0.49801 0.99920 0.99355 1.00000
  Fe1 Fe 0.49668 0.50014 0.99155 1.00000
  Fe2 Fe 0.99670 0.00013 0.50845 1.00000
  O1 O 0.55911 0.75481 0.01031 1.00000
  O2 O 0.05913 0.25481 0.48969 1.00000
  O3 O 0.23070 0.96885 0.21849 1.00000
  O4 O 0.73070 0.46885 0.28151 1.00000
  O5 O 0.22094 0.53241 0.23520 1.00000
  O6 O 0.72093 0.03240 0.26480 1.00000
  O7 O 0.92707 0.74417 0.50857 1.00000
  O8 O 0.42708 0.24416 0.99142 1.00000
  O9 O 0.27548 0.53792 0.71332 1.00000
  O10 O 0.77548 0.03792 0.78669 1.00000
  O11 O 0.29054 0.96401 0.71742 1.00000
  O12 O 0.79056 0.46400 0.78258 1.00000
  La1 La 0.99102 0.24870 0.03511 1.00000
  La2 La 0.49102 0.74870 0.46489 1.00000
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