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LaPmMnN4

Alexandria ALEX

Alex-ID: agm019587259 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
LaPmMnN4
Alex-ID
agm019587259
元素数
4
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
207.10
ų
晶胞参数 a
5.4689
Å
晶胞参数 b
5.6684
Å
晶胞参数 c
7.0395
Å
α 角
71.63
°
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
LaPmMnN4
La
2.00 · 14.3%
Pm
2.00 · 14.3%
Mn
2.00 · 14.3%
N
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0324
eV/atom
形成能
-1.1414
eV/atom
校正后总能量
-117.2941
eV
原始总能量
-117.2941
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0130
eV
费米能级态密度
6.5046
总磁矩
1.8795
μB

其他信息

原型 ID

ABCD4_43_spg11

分解产物

La2MnN4 Pm2MnN4

计算时间

2024-10-27 08:13:14.655118

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: agm019587259).

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 agm019587259
data_agm019587259
_cell_length_a     5.46891
_cell_length_b     5.66839
_cell_length_c     7.03951
_cell_angle_alpha  71.62851
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.10202
_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 0.75000 0.21534 0.06858 1.00000
  La2 La 0.25000 0.78466 0.93142 1.00000
  Pm1 Pm 0.75000 0.28794 0.54159 1.00000
  Pm2 Pm 0.25000 0.71206 0.45841 1.00000
  Mn1 Mn 0.75000 0.73443 0.69691 1.00000
  Mn2 Mn 0.25000 0.26557 0.30309 1.00000
  N1 N 0.49493 0.46839 0.24602 1.00000
  N2 N 0.99493 0.53161 0.75398 1.00000
  N3 N 0.50507 0.53161 0.75398 1.00000
  N4 N 0.00507 0.46839 0.24602 1.00000
  N5 N 0.75000 0.92879 0.84700 1.00000
  N6 N 0.25000 0.07121 0.15300 1.00000
  N7 N 0.75000 0.89660 0.44600 1.00000
  N8 N 0.25000 0.10340 0.55400 1.00000
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