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La2MgNi3P4

Alexandria ALEX

Alex-ID: agm004532101 · 空间群: P-4m2 (#115)

基础信息

化学式
La2MgNi3P4
Alex-ID
agm004532101
元素数
4
位点数
10
空间群
P-4m2 (#115)
晶系
tetragonal
体积
166.29
ų
晶胞参数 a
4.1451
Å
晶胞参数 b
4.1451
Å
晶胞参数 c
9.6784
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
La2MgNi3P4
La
2.00 · 20.0%
Mg
1.00 · 10.0%
Ni
3.00 · 30.0%
P
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0465
eV/atom
形成能
-0.9615
eV/atom
校正后总能量
-60.0560
eV
原始总能量
-60.0560
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0033
eV
费米能级态密度
3.4146
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D4_52_spg115

分解产物

LaNiP La(NiP)2 Mg3P2 LaP

计算时间

2022-06-21 09:08:24.045199

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: agm004532101).

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 agm004532101
data_agm004532101
_cell_length_a     4.14505
_cell_length_b     4.14505
_cell_length_c     9.67835
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.28829
_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 0.23411 1.00000
  La2 La 0.00000 0.50000 0.76589 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.89664 1.00000
  Ni3 Ni 0.00000 0.50000 0.10336 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
  P3 P 0.50000 0.00000 0.64852 1.00000
  P4 P 0.00000 0.50000 0.35148 1.00000
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