导航

HEAS Data Platform · 材料科学计算数据库

Sr3TmCoO6

Alexandria ALEX

Alex-ID: agm021761860 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式
Sr3TmCoO6
Alex-ID
agm021761860
元素数
4
位点数
22
空间群
R-3c (#167)
晶系
trigonal
体积
315.27
ų
晶胞参数 a
6.8157
Å
晶胞参数 b
6.8157
Å
晶胞参数 c
6.8157
Å
α 角
92.99
°
β 角
92.99
°
γ 角
92.99
°

组成

元素组成（原子分数）
组成信息
化学式
Sr3TmCoO6
Sr
6.00 · 27.3%
Tm
2.00 · 9.1%
Co
2.00 · 9.1%
O
12.00 · 54.5%

能量与稳定性

凸包上方能量
0.0101
eV/atom
形成能
-2.9380
eV/atom
校正后总能量
-157.4628
eV
原始总能量
-145.2873
eV

电子结构

间接带隙
0.9453
eV
直接带隙
1.0935
eV
费米能级态密度
-0.0421
总磁矩
7.9914
μB

其他信息

原型 ID

ABC3D6_0_spg2

分解产物

SrTm2O4 Sr3(CoO3)2 SrO

计算时间

2024-11-13 02:33:28.582053

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: agm021761860).

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 agm021761860
data_agm021761860
_cell_length_a     6.81568
_cell_length_b     6.81568
_cell_length_c     6.81568
_cell_angle_alpha  92.98695
_cell_angle_beta   92.98695
_cell_angle_gamma  92.98695
_cell_volume       315.27464
_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
  Sr1 Sr 0.88312 0.61688 0.25000 1.00000
  Sr2 Sr 0.61688 0.25000 0.88312 1.00000
  Sr3 Sr 0.25000 0.88312 0.61688 1.00000
  Sr4 Sr 0.11688 0.38312 0.75000 1.00000
  Sr5 Sr 0.75000 0.11688 0.38312 1.00000
  Sr6 Sr 0.38312 0.75000 0.11688 1.00000
  Tm1 Tm 0.75000 0.75000 0.75000 1.00000
  Tm2 Tm 0.25000 0.25000 0.25000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  O1 O 0.58974 0.78794 0.45828 1.00000
  O2 O 0.45828 0.58974 0.78794 1.00000
  O3 O 0.78794 0.45828 0.58974 1.00000
  O4 O 0.91026 0.04172 0.71206 1.00000
  O5 O 0.71206 0.91026 0.04172 1.00000
  O6 O 0.04172 0.71206 0.91026 1.00000
  O7 O 0.41026 0.21206 0.54172 1.00000
  O8 O 0.54172 0.41026 0.21206 1.00000
  O9 O 0.21206 0.54172 0.41026 1.00000
  O10 O 0.08974 0.95828 0.28794 1.00000
  O11 O 0.95828 0.28794 0.08974 1.00000
  O12 O 0.28794 0.08974 0.95828 1.00000
获取直接链接