TlV3(FeSe4)2

Alexandria ALEX

Alex-ID: agm011661368 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

TlV3(FeSe4)2

Alex-ID

agm011661368

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

267.44

Å³

晶胞参数 a

9.1619

晶胞参数 b

9.1619

晶胞参数 c

8.9291

α 角

76.86

β 角

76.86

γ 角

21.52

组成

元素组成（原子分数）

组成信息

化学式

TlV3(FeSe4)2

1.00 · 7.1%

3.00 · 21.4%

2.00 · 14.3%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.0557

eV/atom

形成能

-0.5084

eV/atom

校正后总能量

-81.6905

原始总能量

-81.6905

电子结构

间接带隙

0.0000

直接带隙

0.0106

费米能级态密度

9.5687

总磁矩

1.8610

μB

其他信息

原型 ID

AB2C3D8_713_spg12

分解产物

TlVFeSe3 VSe2 FeSe

计算时间

2024-04-11 01:47:35.358793

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: agm011661368).

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 agm011661368
data_agm011661368
_cell_length_a     9.16185
_cell_length_b     9.16185
_cell_length_c     8.92911
_cell_angle_alpha  76.86065
_cell_angle_beta   76.86065
_cell_angle_gamma  21.51707
_cell_volume       267.44183
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.14372 0.14372 0.50101 1.00000
  V2 V 0.85628 0.85628 0.49899 1.00000
  V3 V 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.20542 0.20542 0.18057 1.00000
  Fe2 Fe 0.79458 0.79458 0.81943 1.00000
  Se1 Se 0.07087 0.07087 0.30738 1.00000
  Se2 Se 0.32347 0.32347 0.99034 1.00000
  Se3 Se 0.25879 0.25879 0.65263 1.00000
  Se4 Se 0.41325 0.41325 0.31342 1.00000
  Se5 Se 0.58675 0.58675 0.68658 1.00000
  Se6 Se 0.92913 0.92913 0.69262 1.00000
  Se7 Se 0.74121 0.74121 0.34737 1.00000
  Se8 Se 0.67653 0.67653 0.00966 1.00000

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