Th2Ga2FeSe6O

Alexandria ALEX

Alex-ID: agm011124501 · 空间群: P-42_1m (#113)

Alexandria Database API

基础信息

化学式

Th2Ga2FeSe6O

Alex-ID

agm011124501

元素数

位点数

空间群

P-42_1m (#113)

晶系

tetragonal

体积

609.67

Å³

晶胞参数 a

9.3185

晶胞参数 b

9.3185

晶胞参数 c

7.0210

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Th2Ga2FeSe6O

4.00 · 16.7%

2.00 · 8.3%

12.00 · 50.0%

2.00 · 8.3%

能量与稳定性

凸包上方能量

0.1440

eV/atom

形成能

-1.3210

eV/atom

校正后总能量

-142.2398

原始总能量

-135.3692

电子结构

间接带隙

1.6083

直接带隙

1.7005

费米能级态密度

0.0000

总磁矩

7.9804

μB

其他信息

原型 ID

ABC2D2E6_12_spg113

分解产物

FeSe Ga7Se10 ThSeO ThSe2 Fe

计算时间

2024-03-07 11:54:44.036886

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: agm011124501).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm011124501
data_agm011124501
_cell_length_a     9.31854
_cell_length_b     9.31854
_cell_length_c     7.02103
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       609.67175
_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
  Th1 Th 0.85093 0.64907 0.02333 1.00000
  Th2 Th 0.35093 0.85093 0.97667 1.00000
  Th3 Th 0.64907 0.14907 0.97667 1.00000
  Th4 Th 0.14907 0.35093 0.02333 1.00000
  Ga1 Ga 0.59499 0.90501 0.42599 1.00000
  Ga2 Ga 0.40501 0.09499 0.42599 1.00000
  Ga3 Ga 0.09499 0.59499 0.57401 1.00000
  Ga4 Ga 0.90501 0.40501 0.57401 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.94841 0.17990 0.75550 1.00000
  Se2 Se 0.05159 0.82010 0.75550 1.00000
  Se3 Se 0.17990 0.05159 0.24450 1.00000
  Se4 Se 0.82010 0.94841 0.24450 1.00000
  Se5 Se 0.67990 0.44841 0.75550 1.00000
  Se6 Se 0.55159 0.67990 0.24450 1.00000
  Se7 Se 0.44841 0.32010 0.24450 1.00000
  Se8 Se 0.32010 0.55159 0.75550 1.00000
  Se9 Se 0.35251 0.14749 0.76784 1.00000
  Se10 Se 0.85251 0.35251 0.23216 1.00000
  Se11 Se 0.14749 0.64749 0.23216 1.00000
  Se12 Se 0.64749 0.85251 0.76784 1.00000
  O1 O 0.50000 0.00000 0.09551 1.00000
  O2 O 0.00000 0.50000 0.90449 1.00000

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