导航

HEAS Data Platform · 材料科学计算数据库

Ba2LiSmCoCu2O7

Alexandria ALEX

Alex-ID: agm005251899 · 空间群: Pmm2 (#25)

Alexandria Database API

基础信息

化学式
Ba2LiSmCoCu2O7
Alex-ID
agm005251899
元素数
6
位点数
14
空间群
Pmm2 (#25)
晶系
orthorhombic
体积
204.25
ų
晶胞参数 a
3.8125
Å
晶胞参数 b
4.0862
Å
晶胞参数 c
13.1107
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba2LiSmCoCu2O7
Ba
2.00 · 14.3%
Li
1.00 · 7.1%
Sm
1.00 · 7.1%
Co
1.00 · 7.1%
Cu
2.00 · 14.3%
O
7.00 · 50.0%

能量与稳定性

凸包上方能量
0.2274
eV/atom
形成能
-2.0226
eV/atom
校正后总能量
-88.9497
eV
原始总能量
-82.1597
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0081
eV
费米能级态密度
3.6523
总磁矩
2.6901
μB

其他信息

原型 ID

ABCD2E2F7_5_spg25

分解产物

Ba14LiSm7(Cu10O21)2 Ba2CoO4 LiCuO LiCoO2 Ba(CuO)2 Sm2O3

计算时间

2023-05-06 16:59:30.921266

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: agm005251899).

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 agm005251899
data_agm005251899
_cell_length_a     3.81254
_cell_length_b     4.08615
_cell_length_c     13.11071
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.24687
_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
  Ba1 Ba 0.50000 0.50000 0.11413 1.00000
  Ba2 Ba 0.50000 0.50000 0.79376 1.00000
  Li1 Li 0.50000 0.00000 0.26916 1.00000
  Sm1 Sm 0.50000 0.50000 0.51071 1.00000
  Co1 Co 0.00000 0.00000 0.97427 1.00000
  Cu1 Cu 0.00000 0.00000 0.39996 1.00000
  Cu2 Cu 0.00000 0.00000 0.63936 1.00000
  O1 O 0.50000 0.00000 0.40594 1.00000
  O2 O 0.50000 0.00000 0.62341 1.00000
  O3 O 0.00000 0.00000 0.13644 1.00000
  O4 O 0.00000 0.00000 0.83282 1.00000
  O5 O 0.00000 0.50000 0.39731 1.00000
  O6 O 0.00000 0.50000 0.62973 1.00000
  O7 O 0.00000 0.50000 0.97855 1.00000
获取直接链接