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LaPmNd3Tm

Alexandria ALEX

Alex-ID: agm005027353 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
LaPmNd3Tm
Alex-ID
agm005027353
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
415.32
ų
晶胞参数 a
5.1934
Å
晶胞参数 b
8.1507
Å
晶胞参数 c
10.9553
Å
α 角
116.41
°
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
LaPmNd3Tm
La
2.00 · 16.7%
Pm
2.00 · 16.7%
Nd
6.00 · 50.0%
Tm
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0292
eV/atom
形成能
0.0238
eV/atom
校正后总能量
-56.6477
eV
原始总能量
-56.6477
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0123
eV
费米能级态密度
18.9880
总磁矩
0.0001
μB

其他信息

原型 ID

ABCD3_404_spg11

分解产物

La3Nd5 Pm2Nd PmTm2 Nd

计算时间

2022-07-05 22:43:28.102462

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: agm005027353).

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 agm005027353
data_agm005027353
_cell_length_a     5.19336
_cell_length_b     8.15074
_cell_length_c     10.95533
_cell_angle_alpha  116.41371
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       415.32418
_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 0.87872 0.70969 1.00000
  La2 La 0.25000 0.12128 0.29031 1.00000
  Pm1 Pm 0.25000 0.12823 0.62747 1.00000
  Pm2 Pm 0.75000 0.87177 0.37253 1.00000
  Nd1 Nd 0.25000 0.62488 0.45568 1.00000
  Nd2 Nd 0.75000 0.86886 0.04088 1.00000
  Nd3 Nd 0.75000 0.37698 0.20607 1.00000
  Nd4 Nd 0.75000 0.37512 0.54432 1.00000
  Nd5 Nd 0.25000 0.62302 0.79393 1.00000
  Nd6 Nd 0.25000 0.13114 0.95912 1.00000
  Tm1 Tm 0.25000 0.61986 0.12241 1.00000
  Tm2 Tm 0.75000 0.38014 0.87759 1.00000
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