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Sr2(ScMn2)3

Alexandria ALEX

Alex-ID: agm011815277 · 空间群: R-3m (#166)

基础信息

化学式
Sr2(ScMn2)3
Alex-ID
agm011815277
元素数
3
位点数
11
空间群
R-3m (#166)
晶系
trigonal
体积
241.72
ų
晶胞参数 a
3.8200
Å
晶胞参数 b
3.8200
Å
晶胞参数 c
19.2463
Å
α 角
84.38
°
β 角
84.38
°
γ 角
60.02
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2(ScMn2)3
Sr
2.00 · 18.2%
Sc
3.00 · 27.3%
Mn
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.3521
eV/atom
形成能
0.2383
eV/atom
校正后总能量
-74.7698
eV
原始总能量
-74.7698
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
15.0605
总磁矩
-0.0897
μB

其他信息

原型 ID

A2B3C6_786_spg166

分解产物

Sr ScMn2

计算时间

2024-06-24 11:17:51.589493

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: agm011815277).

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 agm011815277
data_agm011815277
_cell_length_a     3.82003
_cell_length_b     3.82003
_cell_length_c     19.24630
_cell_angle_alpha  84.37900
_cell_angle_beta   84.37900
_cell_angle_gamma  60.02130
_cell_volume       241.71724
_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 0.07714 0.07714 0.76764 1.00000
  Sr2 Sr 0.92286 0.92286 0.23236 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.46992 0.46992 0.59082 1.00000
  Sc3 Sc 0.53008 0.53008 0.40918 1.00000
  Mn1 Mn 0.63247 0.63247 0.10394 1.00000
  Mn2 Mn 0.29990 0.29990 0.10151 1.00000
  Mn3 Mn 0.36753 0.36753 0.89606 1.00000
  Mn4 Mn 0.70010 0.70010 0.89849 1.00000
  Mn5 Mn 0.16348 0.16348 0.50936 1.00000
  Mn6 Mn 0.83652 0.83652 0.49064 1.00000
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