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SrMn2C3

Alexandria ALEX

Alex-ID: agm005689686 · 空间群: Cmcm (#63)

基础信息

化学式
SrMn2C3
Alex-ID
agm005689686
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
166.30
ų
晶胞参数 a
4.9932
Å
晶胞参数 b
6.5868
Å
晶胞参数 c
6.0343
Å
α 角
123.08
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SrMn2C3
Sr
2.00 · 16.7%
Mn
4.00 · 33.3%
C
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1257
eV/atom
形成能
0.0687
eV/atom
校正后总能量
-94.5760
eV
原始总能量
-94.5760
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0160
eV
费米能级态密度
5.0915
总磁矩
5.1842
μB

其他信息

原型 ID

AB2C3_58_spg63

分解产物

Sr(MnC)2 Mn23C6 SrC6

计算时间

2023-08-07 08:44:30.511214

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: agm005689686).

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 agm005689686
data_agm005689686
_cell_length_a     4.99323
_cell_length_b     6.58676
_cell_length_c     6.03435
_cell_angle_alpha  123.07742
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.30028
_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 0.75000 0.28477 0.56954 1.00000
  Sr2 Sr 0.25000 0.71523 0.43046 1.00000
  Mn1 Mn 0.50000 0.19039 0.00000 1.00000
  Mn2 Mn 0.50000 0.80961 1.00000 1.00000
  Mn3 Mn 0.00000 0.80961 1.00000 1.00000
  Mn4 Mn 0.00000 0.19039 0.00000 1.00000
  C1 C 0.25000 0.54470 0.87729 1.00000
  C2 C 0.75000 0.45530 0.12271 1.00000
  C3 C 0.75000 0.66741 0.12271 1.00000
  C4 C 0.25000 0.33259 0.87729 1.00000
  C5 C 0.25000 0.07168 0.14336 1.00000
  C6 C 0.75000 0.92832 0.85664 1.00000
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