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Sm2HoAs3

Alexandria ALEX

Alex-ID: agm005654021 · 空间群: I4/mmm (#139)

基础信息

化学式
Sm2HoAs3
Alex-ID
agm005654021
元素数
3
位点数
6
空间群
I4/mmm (#139)
晶系
tetragonal
体积
154.72
ų
晶胞参数 a
4.1789
Å
晶胞参数 b
4.1789
Å
晶胞参数 c
9.3394
Å
α 角
102.93
°
β 角
102.93
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2HoAs3
Sm
2.00 · 33.3%
Ho
1.00 · 16.7%
As
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0069
eV/atom
形成能
-1.5201
eV/atom
校正后总能量
-37.0950
eV
原始总能量
-37.0950
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
0.7199
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_103_spg139

分解产物

HoAs SmAs

计算时间

2023-08-26 18:22:27.460534

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: agm005654021).

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 agm005654021
data_agm005654021
_cell_length_a     4.17893
_cell_length_b     4.17893
_cell_length_c     9.33940
_cell_angle_alpha  102.92891
_cell_angle_beta   102.92947
_cell_angle_gamma  89.99515
_cell_volume       154.71847
_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 0.10068 0.10189 0.20668 1.00000
  Sm2 Sm 0.76797 0.76919 0.54125 1.00000
  Ho1 Ho 0.43405 0.43598 0.87396 1.00000
  As1 As 0.93404 0.93598 0.87395 1.00000
  As2 As 0.26959 0.27083 0.54451 1.00000
  As3 As 0.59903 0.60026 0.20340 1.00000
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