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LaYSb

Alexandria ALEX

Alex-ID: agm003608968 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
LaYSb
Alex-ID
agm003608968
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
399.37
ų
晶胞参数 a
4.2839
Å
晶胞参数 b
11.1764
Å
晶胞参数 c
8.6121
Å
α 角
90.28
°
β 角
104.40
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
LaYSb
La
4.00 · 33.3%
Y
4.00 · 33.3%
Sb
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2018
eV/atom
形成能
-0.6828
eV/atom
校正后总能量
-70.2456
eV
原始总能量
-70.2456
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
13.3376
总磁矩
1.0243
μB

其他信息

原型 ID

ABC_7553_spg12

分解产物

Y5Sb3 La2Sb Y

计算时间

2022-03-10 07:24:01.763924

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: agm003608968).

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 agm003608968
data_agm003608968
_cell_length_a     4.28387
_cell_length_b     11.17645
_cell_length_c     8.61206
_cell_angle_alpha  90.28159
_cell_angle_beta   104.40137
_cell_angle_gamma  90.00000
_cell_volume       399.37009
_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 0.96762 0.62776 0.93525 1.00000
  La2 La 0.59933 0.86243 0.19867 1.00000
  La3 La 0.40067 0.13757 0.80133 1.00000
  La4 La 0.03238 0.37224 0.06475 1.00000
  Y1 Y 0.75431 0.34322 0.50861 1.00000
  Y2 Y 0.19427 0.08746 0.38855 1.00000
  Y3 Y 0.24569 0.65678 0.49139 1.00000
  Y4 Y 0.80573 0.91254 0.61145 1.00000
  Sb1 Sb 0.62369 0.56056 0.24737 1.00000
  Sb2 Sb 0.41260 0.82105 0.82521 1.00000
  Sb3 Sb 0.37631 0.43944 0.75263 1.00000
  Sb4 Sb 0.58740 0.17895 0.17479 1.00000
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