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LaPm4NdEr2

Alexandria ALEX

Alex-ID: agm004771300 · 空间群: P4/mmm (#123)

基础信息

化学式
LaPm4NdEr2
Alex-ID
agm004771300
元素数
4
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
271.15
ų
晶胞参数 a
5.1464
Å
晶胞参数 b
5.1240
Å
晶胞参数 c
11.4957
Å
α 角
63.44
°
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
LaPm4NdEr2
La
1.00 · 12.5%
Pm
4.00 · 50.0%
Nd
1.00 · 12.5%
Er
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0275
eV/atom
形成能
0.0215
eV/atom
校正后总能量
-37.6558
eV
原始总能量
-37.6558
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0209
eV
费米能级态密度
12.6036
总磁矩
-0.0005
μB

其他信息

原型 ID

ABC2D4_443_spg123

分解产物

PmEr2 Pm2Nd LaPm

计算时间

2022-07-16 18:57:34.373245

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: agm004771300).

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 agm004771300
data_agm004771300
_cell_length_a     5.14644
_cell_length_b     5.12400
_cell_length_c     11.49571
_cell_angle_alpha  63.43954
_cell_angle_beta   89.99959
_cell_angle_gamma  89.99966
_cell_volume       271.15312
_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 0.49999 0.50000 1.00000
  Pm1 Pm 0.00000 0.74687 0.75270 1.00000
  Pm2 Pm 1.00000 0.25313 0.24729 1.00000
  Pm3 Pm 0.50000 0.75142 0.24861 1.00000
  Pm4 Pm 0.50000 0.24858 0.75139 1.00000
  Nd1 Nd 0.50000 0.50000 1.00000 1.00000
  Er1 Er 0.00000 0.00000 1.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
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