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Sm4Y5Ho3

Alexandria ALEX

Alex-ID: agm005694464 · 空间群: P-1 (#2)

基础信息

化学式
Sm4Y5Ho3
Alex-ID
agm005694464
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
388.34
ų
晶胞参数 a
7.1566
Å
晶胞参数 b
11.3167
Å
晶胞参数 c
12.8963
Å
α 角
151.28
°
β 角
56.28
°
γ 角
129.30
°

组成

元素组成(原子分数)
组成信息
化学式
Sm4Y5Ho3
Sm
4.00 · 33.3%
Y
5.00 · 41.7%
Ho
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0257
eV/atom
形成能
0.0195
eV/atom
校正后总能量
-64.7108
eV
原始总能量
-64.7108
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0049
eV
费米能级态密度
16.0140
总磁矩
0.0001
μB

其他信息

原型 ID

A3B4C5_119_spg2

分解产物

Sm3(Y2Ho)2 Sm3(YHo2)2

计算时间

2023-06-29 14:28:42.789800

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: agm005694464).

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 agm005694464
data_agm005694464
_cell_length_a     7.15661
_cell_length_b     11.31668
_cell_length_c     12.89634
_cell_angle_alpha  151.28134
_cell_angle_beta   56.28205
_cell_angle_gamma  129.30489
_cell_volume       388.34314
_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 0.91784 0.83407 0.66593 1.00000
  Sm2 Sm 0.83411 0.66689 0.83275 1.00000
  Sm3 Sm 0.16589 0.33311 0.16725 1.00000
  Sm4 Sm 0.08216 0.16593 0.33407 1.00000
  Y1 Y 0.33266 0.66463 0.83201 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.75143 0.49899 0.99894 1.00000
  Y4 Y 0.24857 0.50101 0.00106 1.00000
  Y5 Y 0.66734 0.33537 0.16799 1.00000
  Ho1 Ho 0.58053 0.16437 0.33282 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.41947 0.83563 0.66718 1.00000
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