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La(Pr2Ni)4

Alexandria ALEX

Alex-ID: agm097794448 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
La(Pr2Ni)4
Alex-ID
agm097794448
元素数
3
位点数
13
空间群
Amm2 (#38)
晶系
orthorhombic
体积
367.22
ų
晶胞参数 a
10.1640
Å
晶胞参数 b
10.1640
Å
晶胞参数 c
3.8574
Å
α 角
90.00
°
β 角
90.00
°
γ 角
67.15
°

组成

元素组成（原子分数）
组成信息
化学式
La(Pr2Ni)4
La
1.00 · 7.7%
Pr
8.00 · 61.5%
Ni
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.0433
eV/atom
形成能
-0.1706
eV/atom
校正后总能量
-68.5529
eV
原始总能量
-68.5529
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
15.7628
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_807_spg44

分解产物

Pr3Ni La3Ni4

计算时间

2025-06-22 07:29:28

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: agm097794448).

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 agm097794448
data_agm097794448
_cell_length_a     10.16397
_cell_length_b     10.16397
_cell_length_c     3.85736
_cell_angle_alpha  89.99991
_cell_angle_beta   90.00009
_cell_angle_gamma  67.15162
_cell_volume       367.22224
_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 0.95226 0.95226 0.00000 1.00000
  Pr1 Pr 0.62752 0.94937 0.49931 1.00000
  Pr2 Pr 0.99405 0.30637 0.99998 1.00000
  Pr3 Pr 0.31342 0.31342 0.50000 1.00000
  Pr4 Pr 0.29594 0.68151 0.50072 1.00000
  Pr5 Pr 0.68151 0.29594 0.49928 1.00000
  Pr6 Pr 0.62679 0.62679 0.00000 1.00000
  Pr7 Pr 0.94937 0.62752 0.50069 1.00000
  Pr8 Pr 0.30637 0.99405 0.00002 1.00000
  Ni1 Ni 0.07527 0.07527 0.50000 1.00000
  Ni2 Ni 0.16839 0.55656 0.00071 1.00000
  Ni3 Ni 0.44646 0.44646 0.00000 1.00000
  Ni4 Ni 0.55656 0.16839 0.99929 1.00000
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