SrMnO3

Alexandria ALEX

Alex-ID: agm003722012 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

SrMnO3

Alex-ID

agm003722012

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

127.48

Å³

晶胞参数 a

3.8549

晶胞参数 b

4.0016

晶胞参数 c

8.4861

α 角

90.00

β 角

103.14

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

SrMnO3

2.00 · 20.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.1257

eV/atom

形成能

-2.3612

eV/atom

校正后总能量

-75.0796

原始总能量

-67.5042

电子结构

间接带隙

0.0000

直接带隙

0.1098

费米能级态密度

3.1928

总磁矩

5.9842

μB

其他信息

原型 ID

ABC3_943_spg12

分解产物

SrMnO3

计算时间

2022-05-01 01:19:26.692340

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: agm003722012).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003722012
data_agm003722012
_cell_length_a     3.85489
_cell_length_b     4.00155
_cell_length_c     8.48614
_cell_angle_alpha  90.00074
_cell_angle_beta   103.13644
_cell_angle_gamma  89.99929
_cell_volume       127.47780
_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 0.21614 0.63400 0.94234 1.00000
  Sr2 Sr 0.88313 0.13397 0.27577 1.00000
  Mn1 Mn 0.48500 0.63395 0.47941 1.00000
  Mn2 Mn 0.61427 0.13396 0.73871 1.00000
  O1 O 0.60406 0.63398 0.71811 1.00000
  O2 O 0.73089 0.13399 0.97151 1.00000
  O3 O 0.36840 0.63393 0.24659 1.00000
  O4 O 0.49521 0.13396 0.49998 1.00000
  O5 O 0.12580 0.13401 0.76163 1.00000
  O6 O 0.97346 0.63399 0.45646 1.00000

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