导航

HEAS Data Platform · 材料科学计算数据库

La2NpAs4Pd3

Alexandria ALEX

Alex-ID: agm004537643 · 空间群: P-4m2 (#115)

基础信息

化学式
La2NpAs4Pd3
Alex-ID
agm004537643
元素数
4
位点数
10
空间群
P-4m2 (#115)
晶系
tetragonal
体积
220.23
ų
晶胞参数 a
4.5046
Å
晶胞参数 b
4.5046
Å
晶胞参数 c
10.8536
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
La2NpAs4Pd3
La
2.00 · 20.0%
Np
1.00 · 10.0%
As
4.00 · 40.0%
Pd
3.00 · 30.0%

能量与稳定性

凸包上方能量
0.1795
eV/atom
形成能
-0.8095
eV/atom
校正后总能量
-65.0672
eV
原始总能量
-65.0672
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
12.5291
总磁矩
-4.2606
μB

其他信息

原型 ID

AB2C3D4_7_spg115

分解产物

LaAsPd NpAs2Pd

计算时间

2022-06-21 02:42:42.103327

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: agm004537643).

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 agm004537643
data_agm004537643
_cell_length_a     4.50458
_cell_length_b     4.50458
_cell_length_c     10.85357
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.23241
_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 0.00000 0.21980 1.00000
  La2 La 0.00000 0.50000 0.78020 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.50000 0.00000 0.65854 1.00000
  As4 As 0.00000 0.50000 0.34146 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.89022 1.00000
  Pd3 Pd 0.00000 0.50000 0.10978 1.00000
获取直接链接