导航

HEAS Data Platform · 材料科学计算数据库

TbV2O2

Alexandria ALEX

Alex-ID: agm005239140 · 空间群: I4_1/amd (#141)

基础信息

化学式
TbV2O2
Alex-ID
agm005239140
元素数
3
位点数
20
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
332.98
ų
晶胞参数 a
7.6017
Å
晶胞参数 b
7.6017
Å
晶胞参数 c
7.6017
Å
α 角
113.76
°
β 角
113.76
°
γ 角
101.21
°

组成

元素组成(原子分数)
组成信息
化学式
TbV2O2
Tb
4.00 · 20.0%
V
8.00 · 40.0%
O
8.00 · 40.0%

能量与稳定性

凸包上方能量
1.2273
eV/atom
形成能
-1.1947
eV/atom
校正后总能量
-155.0377
eV
原始总能量
-135.9634
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0948
eV
费米能级态密度
1.8526
总磁矩
4.1577
μB

其他信息

原型 ID

AB2C2_1117_spg141

分解产物

TbVO3 Tb2O3 V

计算时间

2023-05-08 08:25:44.908444

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: agm005239140).

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 agm005239140
data_agm005239140
_cell_length_a     7.60169
_cell_length_b     7.60169
_cell_length_c     7.60169
_cell_angle_alpha  113.75535
_cell_angle_beta   113.75535
_cell_angle_gamma  101.20593
_cell_volume       332.98049
_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 0.87500 0.12500 0.25000 1.00000
  Tb2 Tb 0.87500 0.62500 0.75000 1.00000
  Tb3 Tb 0.37500 0.12500 0.25000 1.00000
  Tb4 Tb 0.87500 0.12500 0.75000 1.00000
  V1 V 0.50571 0.29909 0.79337 1.00000
  V2 V 0.50571 0.71234 0.20663 1.00000
  V3 V 0.46234 0.75571 0.70663 1.00000
  V4 V 0.24429 0.53766 0.29337 1.00000
  V5 V 0.24429 0.95091 0.70663 1.00000
  V6 V 0.04909 0.75571 0.29337 1.00000
  V7 V 0.28766 0.49429 0.79337 1.00000
  V8 V 0.70091 0.49429 0.20663 1.00000
  O1 O 0.64848 0.30462 0.65614 1.00000
  O2 O 0.64848 0.99233 0.34386 1.00000
  O3 O 0.74233 0.89848 0.84386 1.00000
  O4 O 0.10152 0.25767 0.15614 1.00000
  O5 O 0.10152 0.94538 0.84386 1.00000
  O6 O 0.05462 0.89848 0.15614 1.00000
  O7 O 0.00767 0.35152 0.65614 1.00000
  O8 O 0.69538 0.35152 0.34386 1.00000
获取直接链接