Tl3FeSe3

Alexandria ALEX

Alex-ID: agm005901656 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Tl3FeSe3

Alex-ID

agm005901656

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

840.54

Å³

晶胞参数 a

7.9397

晶胞参数 b

8.0846

晶胞参数 c

13.3721

α 角

90.00

β 角

90.00

γ 角

101.69

组成

元素组成（原子分数）

组成信息

化学式

Tl3FeSe3

12.00 · 42.9%

4.00 · 14.3%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.0391

eV/atom

形成能

-0.3141

eV/atom

校正后总能量

-112.9269

原始总能量

-112.9269

电子结构

间接带隙

0.0000

直接带隙

0.0314

费米能级态密度

7.9353

总磁矩

16.0653

μB

其他信息

原型 ID

AB3C3_64_spg14

分解产物

Tl(FeSe)3 FeSe2 Tl2Se

计算时间

2023-08-05 02:51:57.943126

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: agm005901656).

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 agm005901656
data_agm005901656
_cell_length_a     7.93973
_cell_length_b     8.08460
_cell_length_c     13.37214
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.69292
_cell_volume       840.53983
_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
  Tl1 Tl 0.77546 0.38348 0.91246 1.00000
  Tl2 Tl 0.72454 0.11652 0.41246 1.00000
  Tl3 Tl 0.22454 0.61652 0.08754 1.00000
  Tl4 Tl 0.27546 0.88348 0.58754 1.00000
  Tl5 Tl 0.89594 0.49307 0.64563 1.00000
  Tl6 Tl 0.60406 0.00693 0.14563 1.00000
  Tl7 Tl 0.10406 0.50693 0.35437 1.00000
  Tl8 Tl 0.39594 0.99307 0.85437 1.00000
  Tl9 Tl 0.35536 0.44501 0.83574 1.00000
  Tl10 Tl 0.14464 0.05499 0.33574 1.00000
  Tl11 Tl 0.64464 0.55499 0.16426 1.00000
  Tl12 Tl 0.85536 0.94501 0.66426 1.00000
  Fe1 Fe 0.42270 0.35954 0.54544 1.00000
  Fe2 Fe 0.07730 0.14046 0.04544 1.00000
  Fe3 Fe 0.57730 0.64046 0.45456 1.00000
  Fe4 Fe 0.92270 0.85954 0.95456 1.00000
  Se1 Se 0.98735 0.87642 0.13035 1.00000
  Se2 Se 0.51265 0.62358 0.63035 1.00000
  Se3 Se 0.01265 0.12358 0.86965 1.00000
  Se4 Se 0.48735 0.37642 0.36965 1.00000
  Se5 Se 0.37788 0.24266 0.04736 1.00000
  Se6 Se 0.12212 0.25734 0.54736 1.00000
  Se7 Se 0.62212 0.75734 0.95264 1.00000
  Se8 Se 0.87788 0.74266 0.45264 1.00000
  Se9 Se 0.59000 0.17803 0.62300 1.00000
  Se10 Se 0.91000 0.32197 0.12300 1.00000
  Se11 Se 0.41000 0.82197 0.37700 1.00000
  Se12 Se 0.09000 0.67803 0.87700 1.00000

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