导航

HEAS Data Platform · 材料科学计算数据库

TlV2FeO6

Alexandria ALEX

Alex-ID: agm004976643 · 空间群: C2/c (#15)

基础信息

化学式
TlV2FeO6
Alex-ID
agm004976643
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
364.76
ų
晶胞参数 a
6.0525
Å
晶胞参数 b
8.0271
Å
晶胞参数 c
8.0271
Å
α 角
89.87
°
β 角
75.49
°
γ 角
75.49
°

组成

元素组成(原子分数)
组成信息
化学式
TlV2FeO6
Tl
2.00 · 10.0%
V
4.00 · 20.0%
Fe
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0778
eV/atom
形成能
-2.0369
eV/atom
校正后总能量
-158.3697
eV
原始总能量
-137.7482
eV

电子结构

间接带隙
0.3406
eV
直接带隙
0.3548
eV
费米能级态密度
1.0061
总磁矩
10.0000
μB

其他信息

原型 ID

ABC2D6_425_spg15

分解产物

TlV4O8 V2Fe2O7 Tl4V2O7 V2FeO4

计算时间

2023-01-15 07:50:20.185602

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: agm004976643).

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 agm004976643
data_agm004976643
_cell_length_a     6.05252
_cell_length_b     8.02709
_cell_length_c     8.02709
_cell_angle_alpha  89.87384
_cell_angle_beta   75.49334
_cell_angle_gamma  75.49334
_cell_volume       364.75541
_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 0.25000 0.87035 0.12965 1.00000
  Tl2 Tl 0.75000 0.12965 0.87035 1.00000
  V1 V 0.31444 0.80628 0.62703 1.00000
  V2 V 0.18556 0.37297 0.19372 1.00000
  V3 V 0.68556 0.19372 0.37297 1.00000
  V4 V 0.81444 0.62703 0.80628 1.00000
  Fe1 Fe 0.25000 0.26355 0.73645 1.00000
  Fe2 Fe 0.75000 0.73645 0.26355 1.00000
  O1 O 0.21809 0.02182 0.69721 1.00000
  O2 O 0.28191 0.30279 0.97818 1.00000
  O3 O 0.78191 0.97818 0.30279 1.00000
  O4 O 0.71809 0.69721 0.02182 1.00000
  O5 O 0.42161 0.76899 0.40303 1.00000
  O6 O 0.07839 0.59697 0.23101 1.00000
  O7 O 0.57839 0.23101 0.59697 1.00000
  O8 O 0.92161 0.40303 0.76899 1.00000
  O9 O 0.05985 0.71784 0.70616 1.00000
  O10 O 0.44015 0.29384 0.28216 1.00000
  O11 O 0.94015 0.28216 0.29384 1.00000
  O12 O 0.55985 0.70616 0.71784 1.00000
获取直接链接