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LiLa14Ho

Alexandria ALEX

Alex-ID: agm005774777 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
LiLa14Ho
Alex-ID
agm005774777
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
566.30
ų
晶胞参数 a
7.3441
Å
晶胞参数 b
7.3441
Å
晶胞参数 c
10.4995
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
LiLa14Ho
Li
1.00 · 6.3%
La
14.00 · 87.5%
Ho
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0318
eV/atom
形成能
0.0304
eV/atom
校正后总能量
-74.9894
eV
原始总能量
-74.9894
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0140
eV
费米能级态密度
25.2298
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC14_14_spg123

分解产物

La15Ho La7Ho Li

计算时间

2023-07-18 22:14:14.829828

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: agm005774777).

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 agm005774777
data_agm005774777
_cell_length_a     7.34411
_cell_length_b     7.34411
_cell_length_c     10.49949
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99745
_cell_volume       566.29960
_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
  Li1 Li 0.37497 0.37497 0.50000 1.00000
  La1 La 0.87501 0.87501 0.00000 1.00000
  La2 La 0.37500 0.37500 0.00000 1.00000
  La3 La 0.87501 0.37500 0.50000 1.00000
  La4 La 0.87500 0.37500 0.00000 1.00000
  La5 La 0.37500 0.87501 0.50000 1.00000
  La6 La 0.37500 0.87500 0.00000 1.00000
  La7 La 0.62454 0.12547 0.25269 1.00000
  La8 La 0.62454 0.12547 0.74731 1.00000
  La9 La 0.12547 0.62454 0.25269 1.00000
  La10 La 0.12547 0.62454 0.74731 1.00000
  La11 La 0.62448 0.62448 0.25268 1.00000
  La12 La 0.62448 0.62448 0.74732 1.00000
  La13 La 0.12553 0.12553 0.25270 1.00000
  La14 La 0.12553 0.12553 0.74730 1.00000
  Ho1 Ho 0.87500 0.87500 0.50000 1.00000
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