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LaPuBrN2

Alexandria ALEX

Alex-ID: agm005010347 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
LaPuBrN2
Alex-ID
agm005010347
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
229.03
ų
晶胞参数 a
4.1614
Å
晶胞参数 b
7.3224
Å
晶胞参数 c
7.9561
Å
α 角
109.14
°
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
LaPuBrN2
La
2.00 · 20.0%
Pu
2.00 · 20.0%
Br
2.00 · 20.0%
N
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0080
eV/atom
形成能
-1.6480
eV/atom
校正后总能量
-90.1543
eV
原始总能量
-90.1543
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0511
eV
费米能级态密度
12.2380
总磁矩
8.0000
μB

其他信息

原型 ID

ABCD2_1656_spg11

分解产物

La2PuN4 LaPu4N6 Pu2N3 La2Br3N

计算时间

2022-07-04 17:58:02.127237

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: agm005010347).

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 agm005010347
data_agm005010347
_cell_length_a     4.16138
_cell_length_b     7.32243
_cell_length_c     7.95605
_cell_angle_alpha  109.14178
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.02834
_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 0.25000 0.66873 0.92877 1.00000
  La2 La 0.75000 0.33127 0.07123 1.00000
  Pu1 Pu 0.25000 0.64449 0.42110 1.00000
  Pu2 Pu 0.75000 0.35551 0.57890 1.00000
  Br1 Br 0.25000 0.02903 0.76024 1.00000
  Br2 Br 0.75000 0.97097 0.23976 1.00000
  N1 N 0.75000 0.53392 0.40285 1.00000
  N2 N 0.25000 0.46608 0.59715 1.00000
  N3 N 0.75000 0.50334 0.85985 1.00000
  N4 N 0.25000 0.49666 0.14015 1.00000
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