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TmV2O2

Alexandria ALEX

Alex-ID: agm005274013 · 空间群: I4_1/amd (#141)

基础信息

化学式
TmV2O2
Alex-ID
agm005274013
元素数
3
位点数
20
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
359.29
ų
晶胞参数 a
7.7570
Å
晶胞参数 b
7.7570
Å
晶胞参数 c
7.7570
Å
α 角
109.65
°
β 角
109.65
°
γ 角
109.12
°

组成

元素组成(原子分数)
组成信息
化学式
TmV2O2
Tm
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
1.3992
eV/atom
形成能
-1.0692
eV/atom
校正后总能量
-151.8843
eV
原始总能量
-132.8100
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.9040
总磁矩
24.6405
μB

其他信息

原型 ID

AB2C2_1035_spg141

分解产物

TmVO3 Tm2O3 V

计算时间

2023-05-08 08:23:42.363109

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: agm005274013).

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 agm005274013
data_agm005274013
_cell_length_a     7.75700
_cell_length_b     7.75700
_cell_length_c     7.75700
_cell_angle_alpha  109.64751
_cell_angle_beta   109.64751
_cell_angle_gamma  109.11921
_cell_volume       359.29238
_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
  Tm1 Tm 0.87500 0.12500 0.25000 1.00000
  Tm2 Tm 0.87500 0.62500 0.75000 1.00000
  Tm3 Tm 0.87500 0.12500 0.75000 1.00000
  Tm4 Tm 0.37500 0.12500 0.25000 1.00000
  V1 V 0.24059 0.06312 0.82252 1.00000
  V2 V 0.24059 0.41807 0.17748 1.00000
  V3 V 0.81312 0.49059 0.32252 1.00000
  V4 V 0.50941 0.83193 0.32252 1.00000
  V5 V 0.50941 0.18688 0.67748 1.00000
  V6 V 0.16807 0.49059 0.67748 1.00000
  V7 V 0.93688 0.75941 0.17748 1.00000
  V8 V 0.58193 0.75941 0.82252 1.00000
  O1 O 0.08942 0.73959 0.65016 1.00000
  O2 O 0.08942 0.43926 0.34984 1.00000
  O3 O 0.48959 0.33942 0.15016 1.00000
  O4 O 0.66058 0.81074 0.15016 1.00000
  O5 O 0.66058 0.51041 0.84984 1.00000
  O6 O 0.18926 0.33942 0.84984 1.00000
  O7 O 0.26041 0.91058 0.34984 1.00000
  O8 O 0.56074 0.91058 0.65016 1.00000
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