导航

HEAS Data Platform · 材料科学计算数据库

Sr4CaMn2(GaO5)2

Alexandria ALEX

Alex-ID: agm005281972 · 空间群: Cm (#8)

基础信息

化学式
Sr4CaMn2(GaO5)2
Alex-ID
agm005281972
元素数
5
位点数
19
空间群
Cm (#8)
晶系
monoclinic
体积
312.63
ų
晶胞参数 a
6.0473
Å
晶胞参数 b
6.0473
Å
晶胞参数 c
9.2623
Å
α 角
75.18
°
β 角
75.18
°
γ 角
77.74
°

组成

元素组成(原子分数)
组成信息
化学式
Sr4CaMn2(GaO5)2
Sr
4.00 · 21.1%
Ca
1.00 · 5.3%
Mn
2.00 · 10.5%
Ga
2.00 · 10.5%
O
10.00 · 52.6%

能量与稳定性

凸包上方能量
0.1106
eV/atom
形成能
-2.6071
eV/atom
校正后总能量
-132.2757
eV
原始总能量
-121.8911
eV

电子结构

间接带隙
0.7741
eV
直接带隙
0.7741
eV
费米能级态密度
-0.0217
总磁矩
10.0000
μB

其他信息

原型 ID

AB2C2D4E10_60_spg8

分解产物

SrMnO2 Sr3Ga4O9 SrO CaO

计算时间

2023-05-08 00:38:23.252786

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: agm005281972).

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 agm005281972
data_agm005281972
_cell_length_a     6.04728
_cell_length_b     6.04728
_cell_length_c     9.26227
_cell_angle_alpha  75.18375
_cell_angle_beta   75.18375
_cell_angle_gamma  77.73591
_cell_volume       312.62654
_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 0.02750 0.02750 0.84279 1.00000
  Sr2 Sr 0.91454 0.91454 0.22234 1.00000
  Sr3 Sr 0.81083 0.81083 0.65085 1.00000
  Sr4 Sr 0.30990 0.30990 0.24864 1.00000
  Ca1 Ca 0.44543 0.44543 0.87118 1.00000
  Mn1 Mn 0.45011 0.90591 0.04935 1.00000
  Mn2 Mn 0.90591 0.45011 0.04935 1.00000
  Ga1 Ga 0.71167 0.36485 0.47528 1.00000
  Ga2 Ga 0.36485 0.71167 0.47528 1.00000
  O1 O 0.19347 0.19347 0.98757 1.00000
  O2 O 0.16365 0.66381 0.04481 1.00000
  O3 O 0.66381 0.16365 0.04481 1.00000
  O4 O 0.68932 0.68932 0.91844 1.00000
  O5 O 0.75612 0.22098 0.66833 1.00000
  O6 O 0.29379 0.88480 0.29441 1.00000
  O7 O 0.22098 0.75612 0.66833 1.00000
  O8 O 0.88480 0.29379 0.29441 1.00000
  O9 O 0.39293 0.39293 0.47297 1.00000
  O10 O 0.69477 0.69477 0.45744 1.00000
获取直接链接