导航

HEAS Data Platform · 材料科学计算数据库

La2Y5HoEr

Alexandria ALEX

Alex-ID: agm005153253 · 空间群: Cmc2_1 (#36)

基础信息

化学式
La2Y5HoEr
Alex-ID
agm005153253
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
608.18
ų
晶胞参数 a
5.6655
Å
晶胞参数 b
10.4447
Å
晶胞参数 c
10.6780
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.74
°

组成

元素组成(原子分数)
组成信息
化学式
La2Y5HoEr
La
4.00 · 22.2%
Y
10.00 · 55.6%
Ho
2.00 · 11.1%
Er
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1470
eV/atom
形成能
0.1359
eV/atom
校正后总能量
-100.1767
eV
原始总能量
-100.1767
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0092
eV
费米能级态密度
24.9992
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

Ho7Er2 Y5Er LaY2 HoEr5

计算时间

2023-01-19 18:30:36.114192

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: agm005153253).

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 agm005153253
data_agm005153253
_cell_length_a     5.66548
_cell_length_b     10.44466
_cell_length_c     10.67800
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.73654
_cell_volume       608.17776
_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 0.88505 0.77011 0.81850 1.00000
  La2 La 0.11356 0.22711 0.73405 1.00000
  La3 La 0.11495 0.22989 0.31850 1.00000
  La4 La 0.88644 0.77289 0.23405 1.00000
  Y1 Y 0.38283 0.76566 0.02132 1.00000
  Y2 Y 0.72124 0.44248 0.81380 1.00000
  Y3 Y 0.48095 0.96190 0.73969 1.00000
  Y4 Y 0.29953 0.59906 0.70359 1.00000
  Y5 Y 0.98450 0.96900 0.52083 1.00000
  Y6 Y 0.61717 0.23434 0.52132 1.00000
  Y7 Y 0.27876 0.55752 0.31380 1.00000
  Y8 Y 0.51905 0.03810 0.23969 1.00000
  Y9 Y 0.70047 0.40094 0.20359 1.00000
  Y10 Y 0.01550 0.03100 0.02083 1.00000
  Ho1 Ho 0.80260 0.60521 0.51289 1.00000
  Ho2 Ho 0.19740 0.39479 0.01289 1.00000
  Er1 Er 0.58854 0.17708 0.95930 1.00000
  Er2 Er 0.41146 0.82292 0.45930 1.00000
获取直接链接