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LaNdY2Ho5

Alexandria ALEX

Alex-ID: agm005146271 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
LaNdY2Ho5
Alex-ID
agm005146271
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
592.24
ų
晶胞参数 a
8.8020
Å
晶胞参数 b
8.8020
Å
晶胞参数 c
9.8576
Å
α 角
116.52
°
β 角
116.52
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
LaNdY2Ho5
La
2.00 · 11.1%
Nd
2.00 · 11.1%
Y
4.00 · 22.2%
Ho
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.2901
eV/atom
形成能
0.2834
eV/atom
校正后总能量
-85.9363
eV
原始总能量
-85.9363
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
22.7628
总磁矩
0.0004
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

LaY2 Nd2Ho7 LaHo2 YHo8

计算时间

2023-01-19 14:50:39.228410

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: agm005146271).

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 agm005146271
data_agm005146271
_cell_length_a     8.80198
_cell_length_b     8.80198
_cell_length_c     9.85758
_cell_angle_alpha  116.51661
_cell_angle_beta   116.51661
_cell_angle_gamma  90.00000
_cell_volume       592.23701
_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 0.25000 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Nd1 Nd 0.25000 0.75000 0.50000 1.00000
  Nd2 Nd 0.75000 0.25000 0.50000 1.00000
  Y1 Y 0.11684 0.38316 0.00000 1.00000
  Y2 Y 0.61684 0.11684 1.00000 1.00000
  Y3 Y 0.38316 0.88316 0.00000 1.00000
  Y4 Y 0.88316 0.61684 0.00000 1.00000
  Ho1 Ho 0.92994 0.42994 0.26827 1.00000
  Ho2 Ho 0.66166 0.16166 0.73173 1.00000
  Ho3 Ho 0.07006 0.57006 0.73173 1.00000
  Ho4 Ho 0.16166 0.07006 0.73173 1.00000
  Ho5 Ho 0.57006 0.66166 0.73173 1.00000
  Ho6 Ho 0.83834 0.92994 0.26827 1.00000
  Ho7 Ho 0.42994 0.33834 0.26827 1.00000
  Ho8 Ho 0.33834 0.83834 0.26827 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.00000 0.00000 0.00000 1.00000
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