导航

HEAS Data Platform · 材料科学计算数据库

SmErV2O8

Alexandria ALEX

Alex-ID: agm004889902 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式
SmErV2O8
Alex-ID
agm004889902
元素数
4
位点数
12
空间群
I-4m2 (#119)
晶系
tetragonal
体积
168.02
ų
晶胞参数 a
6.0426
Å
晶胞参数 b
6.0426
Å
晶胞参数 c
6.0426
Å
α 角
106.18
°
β 角
106.18
°
γ 角
116.28
°

组成

元素组成（原子分数）
组成信息
化学式
SmErV2O8
Sm
1.00 · 8.3%
Er
1.00 · 8.3%
V
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0036
eV/atom
形成能
-3.1998
eV/atom
校正后总能量
-105.5864
eV
原始总能量
-96.6041
eV

电子结构

间接带隙
3.2299
eV
直接带隙
3.2491
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_512_spg119

分解产物

Sm3ErV4O16 ErVO4

计算时间

2023-01-07 04:41:30.090420

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: agm004889902).

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 agm004889902
data_agm004889902
_cell_length_a     6.04259
_cell_length_b     6.04259
_cell_length_c     6.04259
_cell_angle_alpha  106.17873
_cell_angle_beta   106.17873
_cell_angle_gamma  116.27824
_cell_volume       168.02420
_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
  Sm1 Sm 0.25000 0.75000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  V1 V 0.75000 0.25000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  O1 O 0.39149 0.07803 0.31346 1.00000
  O2 O 0.32174 0.50278 0.18103 1.00000
  O3 O 0.32174 0.14071 0.81897 1.00000
  O4 O 0.76457 0.07803 0.68654 1.00000
  O5 O 0.85929 0.67826 0.18103 1.00000
  O6 O 0.92197 0.23543 0.31346 1.00000
  O7 O 0.92197 0.60851 0.68654 1.00000
  O8 O 0.49722 0.67826 0.81897 1.00000
获取直接链接