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La7Nd3Ho2

Alexandria ALEX

Alex-ID: agm025857736 · 空间群: C2/m (#12)

基础信息

化学式
La7Nd3Ho2
Alex-ID
agm025857736
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
424.69
ų
晶胞参数 a
17.8465
Å
晶胞参数 b
17.8465
Å
晶胞参数 c
6.3479
Å
α 角
86.52
°
β 角
93.48
°
γ 角
167.85
°

组成

元素组成(原子分数)
组成信息
化学式
La7Nd3Ho2
La
7.00 · 58.3%
Nd
3.00 · 25.0%
Ho
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0168
eV/atom
形成能
0.0093
eV/atom
校正后总能量
-57.8550
eV
原始总能量
-57.8550
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0102
eV
费米能级态密度
18.5722
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_103_spg10

分解产物

La2Nd LaHo2

计算时间

2024-12-19 07:05:09

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: agm025857736).

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 agm025857736
data_agm025857736
_cell_length_a     17.84654
_cell_length_b     17.84654
_cell_length_c     6.34789
_cell_angle_alpha  86.52254
_cell_angle_beta   93.47746
_cell_angle_gamma  167.85150
_cell_volume       424.68679
_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 0.24893 0.75107 0.75044 1.00000
  La2 La 0.75107 0.24893 0.24956 1.00000
  La3 La 0.58506 0.41494 0.18869 1.00000
  La4 La 0.00000 0.00000 0.00000 1.00000
  La5 La 0.41494 0.58506 0.81131 1.00000
  La6 La 0.91430 0.08570 0.30528 1.00000
  La7 La 0.08570 0.91430 0.69472 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.16733 0.83267 0.38317 1.00000
  Nd3 Nd 0.83267 0.16733 0.61683 1.00000
  Ho1 Ho 0.66761 0.33239 0.88664 1.00000
  Ho2 Ho 0.33239 0.66761 0.11336 1.00000
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