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Sr3Mn4O9

Alexandria ALEX

Alex-ID: agm008317286 · 空间群: R32 (#155)

基础信息

化学式
Sr3Mn4O9
Alex-ID
agm008317286
元素数
3
位点数
16
空间群
R32 (#155)
晶系
trigonal
体积
204.81
ų
晶胞参数 a
8.2661
Å
晶胞参数 b
8.2661
Å
晶胞参数 c
8.2661
Å
α 角
39.40
°
β 角
39.40
°
γ 角
39.40
°

组成

元素组成(原子分数)
组成信息
化学式
Sr3Mn4O9
Sr
3.00 · 18.8%
Mn
4.00 · 25.0%
O
9.00 · 56.3%

能量与稳定性

凸包上方能量
0.0592
eV/atom
形成能
-2.4252
eV/atom
校正后总能量
-125.1730
eV
原始总能量
-112.1290
eV

电子结构

间接带隙
0.1187
eV
直接带隙
0.4444
eV
费米能级态密度
1.0142
总磁矩
16.0000
μB

其他信息

原型 ID

A3B4C9_1_spg1

分解产物

Sr5Mn5O13 Sr2Mn2O5 Mn3O4

计算时间

2024-05-05 04:28:22.236688

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: agm008317286).

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 agm008317286
data_agm008317286
_cell_length_a     8.26615
_cell_length_b     8.26615
_cell_length_c     8.26615
_cell_angle_alpha  39.40131
_cell_angle_beta   39.40131
_cell_angle_gamma  39.40131
_cell_volume       204.81106
_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 0.99958 0.99958 0.99958 1.00000
  Sr2 Sr 0.16407 0.16407 0.16407 1.00000
  Sr3 Sr 0.58185 0.58185 0.58185 1.00000
  Mn1 Mn 0.42467 0.42467 0.42467 1.00000
  Mn2 Mn 0.86310 0.86310 0.86310 1.00000
  Mn3 Mn 0.73903 0.73903 0.73903 1.00000
  Mn4 Mn 0.30058 0.30058 0.30058 1.00000
  O1 O 0.47654 0.03456 0.55106 1.00000
  O2 O 0.55106 0.47654 0.03456 1.00000
  O3 O 0.03456 0.55106 0.47654 1.00000
  O4 O 0.61393 0.12927 0.68574 1.00000
  O5 O 0.68574 0.61393 0.12927 1.00000
  O6 O 0.12927 0.68574 0.61393 1.00000
  O7 O 0.04313 0.12062 0.58176 1.00000
  O8 O 0.12062 0.58176 0.04313 1.00000
  O9 O 0.58176 0.04313 0.12062 1.00000
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