LaPr(PN3)2

Alexandria ALEX

Alex-ID: agm017708047 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LaPr(PN3)2

Alex-ID

agm017708047

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

273.01

Å³

晶胞参数 a

4.8584

晶胞参数 b

6.8157

晶胞参数 c

8.5222

α 角

104.10

β 角

91.66

γ 角

93.18

组成

元素组成（原子分数）

组成信息

化学式

LaPr(PN3)2

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.1156

eV/atom

校正后总能量

-158.8038

原始总能量

-158.8038

电子结构

间接带隙

2.4166

直接带隙

2.4458

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_2866_spg2

分解产物

LaPr(PN3)2

计算时间

2025-01-05 20:35:49

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: agm017708047).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm017708047
data_agm017708047
_cell_length_a     4.85842
_cell_length_b     6.81570
_cell_length_c     8.52220
_cell_angle_alpha  104.10306
_cell_angle_beta   91.66164
_cell_angle_gamma  93.18111
_cell_volume       273.00879
_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 0.70743 0.74763 0.97628 1.00000
  La2 La 0.29257 0.25237 0.02372 1.00000
  Pr1 Pr 0.75951 0.29325 0.37736 1.00000
  Pr2 Pr 0.24049 0.70675 0.62264 1.00000
  P1 P 0.34734 0.26800 0.66337 1.00000
  P2 P 0.17970 0.93430 0.25702 1.00000
  P3 P 0.65266 0.73200 0.33663 1.00000
  P4 P 0.82030 0.06570 0.74298 1.00000
  N1 N 0.74321 0.80945 0.68116 1.00000
  N2 N 0.75344 0.67948 0.51333 1.00000
  N3 N 0.25679 0.19055 0.31884 1.00000
  N4 N 0.24656 0.32052 0.48667 1.00000
  N5 N 0.66042 0.18932 0.62994 1.00000
  N6 N 0.84172 0.91762 0.28753 1.00000
  N7 N 0.33958 0.81068 0.37006 1.00000
  N8 N 0.15828 0.08238 0.71247 1.00000
  N9 N 0.75407 0.11445 0.93182 1.00000
  N10 N 0.66310 0.52516 0.19730 1.00000
  N11 N 0.24593 0.88555 0.06818 1.00000
  N12 N 0.33690 0.47484 0.80270 1.00000

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