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Sm2Ho2Mg5

Alexandria ALEX

Alex-ID: agm009358849 · 空间群: C2/m (#12)

基础信息

化学式
Sm2Ho2Mg5
Alex-ID
agm009358849
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
246.90
ų
晶胞参数 a
6.5084
Å
晶胞参数 b
6.5084
Å
晶胞参数 c
11.1443
Å
α 角
73.69
°
β 角
73.69
°
γ 角
33.16
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2Ho2Mg5
Sm
2.00 · 22.2%
Ho
2.00 · 22.2%
Mg
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0776
eV/atom
形成能
-0.0160
eV/atom
校正后总能量
-26.7211
eV
原始总能量
-26.7211
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0094
eV
费米能级态密度
9.9484
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_485_spg2

分解产物

SmHoMg2 Ho3Mg2 SmMg3

计算时间

2024-04-22 17:44:04.727862

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: agm009358849).

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 agm009358849
data_agm009358849
_cell_length_a     6.50845
_cell_length_b     6.50845
_cell_length_c     11.14431
_cell_angle_alpha  73.69296
_cell_angle_beta   73.69296
_cell_angle_gamma  33.16196
_cell_volume       246.89662
_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
  Sm1 Sm 0.00563 0.00563 0.32849 1.00000
  Sm2 Sm 0.99437 0.99437 0.67151 1.00000
  Ho1 Ho 0.31950 0.31950 0.22258 1.00000
  Ho2 Ho 0.68050 0.68050 0.77742 1.00000
  Mg1 Mg 0.33913 0.33913 0.90701 1.00000
  Mg2 Mg 0.66087 0.66087 0.09299 1.00000
  Mg3 Mg 0.67364 0.67364 0.45737 1.00000
  Mg4 Mg 0.32636 0.32636 0.54263 1.00000
  Mg5 Mg 0.00000 0.00000 0.00000 1.00000
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