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LaPr(NdAs2)2

Alexandria ALEX

Alex-ID: agm100950387 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
LaPr(NdAs2)2
Alex-ID
agm100950387
元素数
4
位点数
8
空间群
Cmmm (#65)
晶系
orthorhombic
体积
226.11
ų
晶胞参数 a
7.4587
Å
晶胞参数 b
7.4587
Å
晶胞参数 c
4.3100
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.43
°

组成

元素组成（原子分数）
组成信息
化学式
LaPr(NdAs2)2
La
1.00 · 12.5%
Pr
1.00 · 12.5%
Nd
2.00 · 25.0%
As
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0042
eV/atom
形成能
-1.5217
eV/atom
校正后总能量
-50.0282
eV
原始总能量
-50.0282
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
0.7376
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_305_spg10

分解产物

La4PrAs5 Pr3NdAs4 PrNd3As4

计算时间

2025-06-30 14:36:43

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: agm100950387).

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 agm100950387
data_agm100950387
_cell_length_a     7.45871
_cell_length_b     7.45871
_cell_length_c     4.30997
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.43427
_cell_volume       226.11223
_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 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  As1 As 0.24938 0.75062 0.00000 1.00000
  As2 As 0.75062 0.24938 0.00000 1.00000
  As3 As 0.75137 0.75137 0.50000 1.00000
  As4 As 0.24863 0.24863 0.50000 1.00000
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