导航

HEAS Data Platform · 材料科学计算数据库

LaNdYHo2

Alexandria ALEX

Alex-ID: agm004998675 · 空间群: Cmcm (#63)

基础信息

化学式
LaNdYHo2
Alex-ID
agm004998675
元素数
4
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
355.09
ų
晶胞参数 a
7.2433
Å
晶胞参数 b
8.4366
Å
晶胞参数 c
7.1805
Å
α 角
125.98
°
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
LaNdYHo2
La
2.00 · 20.0%
Nd
2.00 · 20.0%
Y
2.00 · 20.0%
Ho
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.3626
eV/atom
形成能
0.3545
eV/atom
校正后总能量
-47.0951
eV
原始总能量
-47.0951
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
17.5114
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1750_spg63

分解产物

LaY2 La3Nd5 Nd3(YHo2)2 LaHo2

计算时间

2022-08-05 20:41:05.455427

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: agm004998675).

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 agm004998675
data_agm004998675
_cell_length_a     7.24330
_cell_length_b     8.43665
_cell_length_c     7.18049
_cell_angle_alpha  125.97767
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       355.09250
_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 0.75000 0.72909 0.45819 1.00000
  La2 La 0.25000 0.27091 0.54181 1.00000
  Nd1 Nd 0.25000 0.00843 0.01687 1.00000
  Nd2 Nd 0.75000 0.99157 0.98313 1.00000
  Y1 Y 0.25000 0.72277 0.44555 1.00000
  Y2 Y 0.75000 0.27723 0.55445 1.00000
  Ho1 Ho 0.50000 0.31259 1.00000 1.00000
  Ho2 Ho 0.00000 0.68741 0.00000 1.00000
  Ho3 Ho 0.50000 0.68741 0.00000 1.00000
  Ho4 Ho 0.00000 0.31259 1.00000 1.00000
获取直接链接