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Tb2V2Se2O5

Alexandria ALEX

Alex-ID: agm002298464 · 空间群: I4mm (#107)

Alexandria Database API

基础信息

化学式
Tb2V2Se2O5
Alex-ID
agm002298464
元素数
4
位点数
11
空间群
I4mm (#107)
晶系
tetragonal
体积
178.41
ų
晶胞参数 a
3.8416
Å
晶胞参数 b
3.8417
Å
晶胞参数 c
12.3883
Å
α 角
98.90
°
β 角
98.88
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb2V2Se2O5
Tb
2.00 · 18.2%
O
5.00 · 45.5%
Se
2.00 · 18.2%
V
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1907
eV/atom
形成能
-2.5362
eV/atom
校正后总能量
-87.1725
eV
原始总能量
-80.2971
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
5.0908
总磁矩
2.7489
μB

其他信息

原型 ID

A2B2C2D5_7_spg139

分解产物

Tb2VO5 VSe2

计算时间

2018-10-25 23:25:48

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: agm002298464).

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 agm002298464
data_agm002298464
_cell_length_a     3.84160
_cell_length_b     3.84170
_cell_length_c     12.38827
_cell_angle_alpha  98.89987
_cell_angle_beta   98.88482
_cell_angle_gamma  89.99881
_cell_volume       178.40762
_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
  Tb1 Tb 0.34483 0.34478 0.68856 1.00000
  Tb2 Tb 0.65312 0.65318 0.30740 1.00000
  O1 O 0.00194 0.00186 0.00401 1.00000
  O2 O 0.09785 0.59777 0.19652 1.00000
  O3 O 0.40309 0.90307 0.80516 1.00000
  O4 O 0.59779 0.09782 0.19652 1.00000
  O5 O 0.90304 0.40310 0.80518 1.00000
  Se1 Se 0.20814 0.20833 0.41820 1.00000
  Se2 Se 0.79534 0.79519 0.58901 1.00000
  V1 V 0.07211 0.07205 0.14484 1.00000
  V2 V 0.92276 0.92283 0.84460 1.00000
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