导航

HEAS Data Platform · 材料科学计算数据库

La2Y2HoTm2

Alexandria ALEX

Alex-ID: agm004556751 · 空间群: C2/m (#12)

基础信息

化学式
La2Y2HoTm2
Alex-ID
agm004556751
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
235.83
ų
晶胞参数 a
3.4813
Å
晶胞参数 b
9.2824
Å
晶胞参数 c
8.5649
Å
α 角
119.25
°
β 角
90.00
°
γ 角
100.81
°

组成

元素组成(原子分数)
组成信息
化学式
La2Y2HoTm2
La
2.00 · 28.6%
Y
2.00 · 28.6%
Ho
1.00 · 14.3%
Tm
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1606
eV/atom
形成能
0.1499
eV/atom
校正后总能量
-35.2533
eV
原始总能量
-35.2533
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
13.2281
总磁矩
0.0060
μB

其他信息

原型 ID

AB2C2D2_185_spg12

分解产物

LaHoTm HoTm5 LaTm2 LaY2

计算时间

2022-06-23 04:42:36.380518

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: agm004556751).

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 agm004556751
data_agm004556751
_cell_length_a     3.48132
_cell_length_b     9.28239
_cell_length_c     8.56488
_cell_angle_alpha  119.25365
_cell_angle_beta   90.00000
_cell_angle_gamma  100.80825
_cell_volume       235.83178
_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 0.64843 0.29687 0.91502 1.00000
  La2 La 0.35157 0.70313 0.08498 1.00000
  Y1 Y 0.43062 0.86125 0.76251 1.00000
  Y2 Y 0.56938 0.13875 0.23749 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.78833 0.57667 0.37914 1.00000
  Tm2 Tm 0.21167 0.42333 0.62086 1.00000
获取直接链接