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La2Nd4P3N2

Alexandria ALEX

Alex-ID: agm004490953 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
La2Nd4P3N2
Alex-ID
agm004490953
元素数
4
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
267.96
ų
晶胞参数 a
4.6912
Å
晶胞参数 b
4.6912
Å
晶胞参数 c
12.6198
Å
α 角
100.71
°
β 角
100.71
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
La2Nd4P3N2
La
2.00 · 18.2%
Nd
4.00 · 36.4%
P
3.00 · 27.3%
N
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1332
eV/atom
形成能
-1.2952
eV/atom
校正后总能量
-75.3265
eV
原始总能量
-75.3265
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
4.3274
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3D4_39_spg139

分解产物

Nd6P5 La6P5 Nd6N5

计算时间

2022-06-18 03:22:36.693639

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: agm004490953).

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 agm004490953
data_agm004490953
_cell_length_a     4.69117
_cell_length_b     4.69117
_cell_length_c     12.61981
_cell_angle_alpha  100.71158
_cell_angle_beta   100.71158
_cell_angle_gamma  90.00000
_cell_volume       267.95876
_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 0.30302 0.30302 0.60603 1.00000
  La2 La 0.69698 0.69698 0.39397 1.00000
  Nd1 Nd 0.42239 0.92240 0.84479 1.00000
  Nd2 Nd 0.92239 0.42240 0.84479 1.00000
  Nd3 Nd 0.07761 0.57760 0.15521 1.00000
  Nd4 Nd 0.57761 0.07760 0.15521 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.17354 0.17354 0.34708 1.00000
  P3 P 0.82646 0.82646 0.65292 1.00000
  N1 N 0.39514 0.39514 0.79027 1.00000
  N2 N 0.60486 0.60486 0.20973 1.00000
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