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Ce5Mn3

Alexandria ALEX

Alex-ID: agm009732071 · 空间群: Pmmn (#59)

基础信息

化学式
Ce5Mn3
Alex-ID
agm009732071
元素数
2
位点数
16
空间群
Pmmn (#59)
晶系
orthorhombic
体积
339.51
ų
晶胞参数 a
4.7882
Å
晶胞参数 b
5.6513
Å
晶胞参数 c
12.5467
Å
α 角
90.00
°
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
Ce5Mn3
Ce
10.00 · 62.5%
Mn
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.1745
eV/atom
形成能
0.1745
eV/atom
校正后总能量
-111.5644
eV
原始总能量
-111.5644
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
31.5732
总磁矩
9.9762
μB

其他信息

原型 ID

A3B5_356_spg11

分解产物

Mn Ce

计算时间

2024-03-30 21:54:15

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: agm009732071).

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 agm009732071
data_agm009732071
_cell_length_a     4.78823
_cell_length_b     5.65135
_cell_length_c     12.54668
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       339.51259
_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
  Ce1 Ce 0.00000 0.82777 0.35794 1.00000
  Ce2 Ce 0.50000 0.17223 0.85794 1.00000
  Ce3 Ce 0.00000 0.82777 0.64206 1.00000
  Ce4 Ce 0.50000 0.17223 0.14206 1.00000
  Ce5 Ce 0.50000 0.52968 0.50000 1.00000
  Ce6 Ce 0.00000 0.47032 0.00000 1.00000
  Ce7 Ce 0.00000 0.87180 0.85942 1.00000
  Ce8 Ce 0.50000 0.12820 0.35942 1.00000
  Ce9 Ce 0.00000 0.87180 0.14058 1.00000
  Ce10 Ce 0.50000 0.12820 0.64058 1.00000
  Mn1 Mn 0.50000 0.62717 0.22949 1.00000
  Mn2 Mn 0.00000 0.37283 0.72949 1.00000
  Mn3 Mn 0.50000 0.62717 0.77051 1.00000
  Mn4 Mn 0.00000 0.37283 0.27051 1.00000
  Mn5 Mn 0.00000 0.31332 0.50000 1.00000
  Mn6 Mn 0.50000 0.68668 0.00000 1.00000
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