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SrAc2CoO6

Alexandria ALEX

Alex-ID: agm004969167 · 空间群: P2_1/c (#14)

基础信息

化学式
SrAc2CoO6
Alex-ID
agm004969167
元素数
4
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
293.77
ų
晶胞参数 a
5.8458
Å
晶胞参数 b
6.0018
Å
晶胞参数 c
8.3753
Å
α 角
90.00
°
β 角
91.30
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SrAc2CoO6
Sr
2.00 · 10.0%
Ac
4.00 · 20.0%
Co
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1119
eV/atom
形成能
-2.8305
eV/atom
校正后总能量
-150.1695
eV
原始总能量
-137.9940
eV

电子结构

间接带隙
1.2388
eV
直接带隙
1.4696
eV
费米能级态密度
-0.0007
总磁矩
2.1229
μB

其他信息

原型 ID

ABC2D6_297_spg14

分解产物

Sr2CoO4 AcO2 Ac3CoO6

计算时间

2022-07-29 14:30:18.927692

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: agm004969167).

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 agm004969167
data_agm004969167
_cell_length_a     5.84576
_cell_length_b     6.00177
_cell_length_c     8.37532
_cell_angle_alpha  90.00000
_cell_angle_beta   91.29989
_cell_angle_gamma  90.00000
_cell_volume       293.77183
_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 0.50000 0.00000 0.00000 1.00000
  Sr2 Sr 0.00000 0.50000 0.50000 1.00000
  Ac1 Ac 0.01472 0.95277 0.25005 1.00000
  Ac2 Ac 0.51472 0.54723 0.75005 1.00000
  Ac3 Ac 0.98528 0.04723 0.74995 1.00000
  Ac4 Ac 0.48528 0.45277 0.24995 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  O1 O 0.26235 0.68142 0.04685 1.00000
  O2 O 0.76235 0.81858 0.54685 1.00000
  O3 O 0.73765 0.31858 0.95315 1.00000
  O4 O 0.23765 0.18142 0.45315 1.00000
  O5 O 0.32323 0.73699 0.44055 1.00000
  O6 O 0.82323 0.76301 0.94055 1.00000
  O7 O 0.67677 0.26301 0.55945 1.00000
  O8 O 0.17677 0.23699 0.05945 1.00000
  O9 O 0.90387 0.53836 0.21874 1.00000
  O10 O 0.40387 0.96164 0.71874 1.00000
  O11 O 0.09613 0.46164 0.78126 1.00000
  O12 O 0.59613 0.03836 0.28126 1.00000
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