导航

HEAS Data Platform · 材料科学计算数据库

LaY4Tm

Alexandria ALEX

Alex-ID: agm024088802 · 空间群: Cmcm (#63)

基础信息

化学式
LaY4Tm
Alex-ID
agm024088802
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
391.13
ų
晶胞参数 a
9.5289
Å
晶胞参数 b
9.5289
Å
晶胞参数 c
11.6339
Å
α 角
90.00
°
β 角
90.00
°
γ 角
158.27
°

组成

元素组成(原子分数)
组成信息
化学式
LaY4Tm
La
2.00 · 16.7%
Y
8.00 · 66.7%
Tm
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0144
eV/atom
形成能
0.0038
eV/atom
校正后总能量
-70.4563
eV
原始总能量
-70.4563
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0136
eV
费米能级态密度
17.3150
总磁矩
-0.0003
μB

其他信息

原型 ID

ABC4_810_spg11

分解产物

Y5Tm LaY2 YTm2

计算时间

2025-02-04 05:50:15

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: agm024088802).

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 agm024088802
data_agm024088802
_cell_length_a     9.52890
_cell_length_b     9.52890
_cell_length_c     11.63395
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.26854
_cell_volume       391.12521
_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
  La2 La 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.55767 0.44233 0.25000 1.00000
  Y2 Y 0.44233 0.55767 0.75000 1.00000
  Y3 Y 0.33130 0.66870 0.99889 1.00000
  Y4 Y 0.66870 0.33130 0.00111 1.00000
  Y5 Y 0.66870 0.33130 0.49889 1.00000
  Y6 Y 0.33130 0.66870 0.50111 1.00000
  Y7 Y 0.88703 0.11297 0.25000 1.00000
  Y8 Y 0.11297 0.88703 0.75000 1.00000
  Tm1 Tm 0.22338 0.77662 0.25000 1.00000
  Tm2 Tm 0.77662 0.22338 0.75000 1.00000
获取直接链接