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LaSm2(Y2Ho)2

Alexandria ALEX

Alex-ID: agm026760165 · 空间群: C2/m (#12)

基础信息

化学式
LaSm2(Y2Ho)2
Alex-ID
agm026760165
元素数
4
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
295.49
ų
晶胞参数 a
9.5781
Å
晶胞参数 b
9.5781
Å
晶胞参数 c
9.6195
Å
α 角
64.81
°
β 角
115.19
°
γ 角
158.19
°

组成

元素组成(原子分数)
组成信息
化学式
LaSm2(Y2Ho)2
La
1.00 · 11.1%
Sm
2.00 · 22.2%
Y
4.00 · 44.4%
Ho
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0040
eV/atom
形成能
-0.0046
eV/atom
校正后总能量
-49.4255
eV
原始总能量
-49.4255
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
12.0747
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D4_502_spg12

分解产物

Sm3(YHo2)2 Sm3(Y2Ho)2 LaY2

计算时间

2024-12-12 10:20:11

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: agm026760165).

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 agm026760165
data_agm026760165
_cell_length_a     9.57806
_cell_length_b     9.57806
_cell_length_c     9.61945
_cell_angle_alpha  64.81448
_cell_angle_beta   115.18552
_cell_angle_gamma  158.18940
_cell_volume       295.48640
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.33202 0.66798 0.00108 1.00000
  Sm2 Sm 0.66798 0.33202 0.99892 1.00000
  Y1 Y 0.81356 0.18644 0.66425 1.00000
  Y2 Y 0.18644 0.81356 0.33575 1.00000
  Y3 Y 0.51923 0.48077 0.33780 1.00000
  Y4 Y 0.48077 0.51923 0.66220 1.00000
  Ho1 Ho 0.85203 0.14797 0.33542 1.00000
  Ho2 Ho 0.14797 0.85203 0.66458 1.00000
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