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Ce2Y(MnSi)6

Alexandria ALEX

Alex-ID: agm020439208 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Ce2Y(MnSi)6
Alex-ID
agm020439208
元素数
4
位点数
15
空间群
I4/mmm (#139)
晶系
tetragonal
体积
238.68
ų
晶胞参数 a
15.7585
Å
晶胞参数 b
15.7585
Å
晶胞参数 c
15.7585
Å
α 角
165.70
°
β 角
165.70
°
γ 角
20.28
°

组成

元素组成（原子分数）
组成信息
化学式
Ce2Y(MnSi)6
Ce
2.00 · 13.3%
Y
1.00 · 6.7%
Mn
6.00 · 40.0%
Si
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.0015
eV/atom
形成能
-0.5940
eV/atom
校正后总能量
-114.7961
eV
原始总能量
-114.7961
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
8.8938
总磁矩
10.8475
μB

其他信息

原型 ID

AB2C6D6_22_spg139

分解产物

CeY2(MnSi)6 Ce(MnSi)2

计算时间

2024-11-17 03:18:40.870877

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: agm020439208).

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 agm020439208
data_agm020439208
_cell_length_a     15.75850
_cell_length_b     15.75850
_cell_length_c     15.75850
_cell_angle_alpha  165.70095
_cell_angle_beta   165.70095
_cell_angle_gamma  20.27510
_cell_volume       238.68496
_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 0.33387 0.33387 0.00000 1.00000
  Ce2 Ce 0.66613 0.66613 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.41694 0.91694 0.50000 1.00000
  Mn2 Mn 0.75000 0.25000 0.50000 1.00000
  Mn3 Mn 0.08306 0.58306 0.50000 1.00000
  Mn4 Mn 0.91694 0.41694 0.50000 1.00000
  Mn5 Mn 0.25000 0.75000 0.50000 1.00000
  Mn6 Mn 0.58306 0.08306 0.50000 1.00000
  Si1 Si 0.46017 0.46017 0.00000 1.00000
  Si2 Si 0.79306 0.79306 0.00000 1.00000
  Si3 Si 0.12572 0.12572 0.00000 1.00000
  Si4 Si 0.87428 0.87428 0.00000 1.00000
  Si5 Si 0.20694 0.20694 0.00000 1.00000
  Si6 Si 0.53983 0.53983 0.00000 1.00000
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