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La2UN4

Alexandria ALEX

Alex-ID: agm003444590 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
La2UN4
Alex-ID
agm003444590
元素数
3
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
239.23
ų
晶胞参数 a
6.2624
Å
晶胞参数 b
5.8217
Å
晶胞参数 c
7.6213
Å
α 角
90.00
°
β 角
120.57
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
La2UN4
La
4.00 · 28.6%
U
2.00 · 14.3%
N
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.3252
eV/atom
形成能
-1.3768
eV/atom
校正后总能量
-125.1809
eV
原始总能量
-125.1809
eV

电子结构

间接带隙
0.3120
eV
直接带隙
0.3120
eV
费米能级态密度
0.2000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_1515_spg11

分解产物

La2UN4

计算时间

2022-02-28 23:00:05.842279

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: agm003444590).

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 agm003444590
data_agm003444590
_cell_length_a     6.26243
_cell_length_b     5.82174
_cell_length_c     7.62127
_cell_angle_alpha  90.00000
_cell_angle_beta   120.57336
_cell_angle_gamma  90.00000
_cell_volume       239.22963
_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 0.73353 0.75000 0.95155 1.00000
  La2 La 0.26647 0.25000 0.04845 1.00000
  La3 La 0.95505 0.25000 0.36702 1.00000
  La4 La 0.04495 0.75000 0.63298 1.00000
  U1 U 0.35449 0.75000 0.35275 1.00000
  U2 U 0.64551 0.25000 0.64725 1.00000
  N1 N 0.61275 0.49067 0.38601 1.00000
  N2 N 0.14381 0.75000 0.00413 1.00000
  N3 N 0.85619 0.25000 0.99587 1.00000
  N4 N 0.61275 0.00933 0.38601 1.00000
  N5 N 0.00684 0.25000 0.70747 1.00000
  N6 N 0.38725 0.99067 0.61399 1.00000
  N7 N 0.38725 0.50933 0.61399 1.00000
  N8 N 0.99316 0.75000 0.29253 1.00000
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