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Ce4MgIr

Alexandria ALEX

Alex-ID: agm003755317 · 空间群: C2/c (#15)

基础信息

化学式
Ce4MgIr
Alex-ID
agm003755317
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
300.52
ų
晶胞参数 a
5.7654
Å
晶胞参数 b
9.3429
Å
晶胞参数 c
7.4948
Å
α 角
119.52
°
β 角
99.97
°
γ 角
109.84
°

组成

元素组成(原子分数)
组成信息
化学式
Ce4MgIr
Ce
8.00 · 66.7%
Mg
2.00 · 16.7%
Ir
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0874
eV/atom
形成能
-0.2245
eV/atom
校正后总能量
-71.0763
eV
原始总能量
-71.0763
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
29.2655
总磁矩
2.7251
μB

其他信息

原型 ID

ABC4_1160_spg15

分解产物

CeMgIr Ce

计算时间

2022-04-18 17:07:56.257885

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: agm003755317).

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 agm003755317
data_agm003755317
_cell_length_a     5.76536
_cell_length_b     9.34287
_cell_length_c     7.49476
_cell_angle_alpha  119.52111
_cell_angle_beta   99.96629
_cell_angle_gamma  109.84148
_cell_volume       300.52443
_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 0.02672 0.14305 0.76542 1.00000
  Ce2 Ce 0.75402 0.67588 0.61790 1.00000
  Ce3 Ce 0.23871 0.62238 0.76542 1.00000
  Ce4 Ce 0.36388 0.94202 0.61790 1.00000
  Ce5 Ce 0.63612 0.05798 0.38210 1.00000
  Ce6 Ce 0.76129 0.37762 0.23458 1.00000
  Ce7 Ce 0.24598 0.32412 0.38210 1.00000
  Ce8 Ce 0.97328 0.85695 0.23458 1.00000
  Mg1 Mg 0.34039 0.59039 0.18077 1.00000
  Mg2 Mg 0.65961 0.40961 0.81923 1.00000
  Ir1 Ir 0.25499 0.00499 0.00998 1.00000
  Ir2 Ir 0.74501 0.99501 0.99002 1.00000
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