导航

HEAS Data Platform · 材料科学计算数据库

La2NpSn9

Alexandria ALEX

Alex-ID: agm042490695 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
La2NpSn9
Alex-ID
agm042490695
元素数
3
位点数
12
空间群
P4/mmm (#123)
晶系
tetragonal
体积
322.01
ų
晶胞参数 a
4.7542
Å
晶胞参数 b
4.7542
Å
晶胞参数 c
14.2466
Å
α 角
90.00
°
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
La2NpSn9
La
2.00 · 16.7%
Np
1.00 · 8.3%
Sn
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0054
eV/atom
形成能
-0.4348
eV/atom
校正后总能量
-64.0382
eV
原始总能量
-64.0382
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
16.9182
总磁矩
-4.1991
μB

其他信息

原型 ID

AB2C9_10_spg123

分解产物

LaSn3 LaNpSn6

计算时间

2024-10-26 04:27:29.941842

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: agm042490695).

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 agm042490695
data_agm042490695
_cell_length_a     4.75418
_cell_length_b     4.75418
_cell_length_c     14.24664
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       322.00569
_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 0.50000 0.50000 0.32818 1.00000
  La2 La 0.50000 0.50000 0.67182 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.33052 1.00000
  Sn3 Sn 0.00000 0.00000 0.66948 1.00000
  Sn4 Sn 0.00000 0.50000 0.15894 1.00000
  Sn5 Sn 0.00000 0.50000 0.50000 1.00000
  Sn6 Sn 0.00000 0.50000 0.84106 1.00000
  Sn7 Sn 0.50000 0.00000 0.15894 1.00000
  Sn8 Sn 0.50000 0.00000 0.50000 1.00000
  Sn9 Sn 0.50000 0.00000 0.84106 1.00000
获取直接链接