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RbLa2(PN3)2

Alexandria ALEX

Alex-ID: agm004576216 · 空间群: C2/m (#12)

基础信息

化学式
RbLa2(PN3)2
Alex-ID
agm004576216
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
225.26
ų
晶胞参数 a
6.7143
Å
晶胞参数 b
6.5941
Å
晶胞参数 c
6.7416
Å
α 角
114.48
°
β 角
89.94
°
γ 角
59.45
°

组成

元素组成(原子分数)
组成信息
化学式
RbLa2(PN3)2
Rb
1.00 · 9.1%
La
2.00 · 18.2%
P
2.00 · 18.2%
N
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.1952
eV/atom
形成能
-0.9080
eV/atom
校正后总能量
-79.3454
eV
原始总能量
-79.3454
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0604
eV
费米能级态密度
5.1002
总磁矩
1.0168
μB

其他信息

原型 ID

AB2C2D6_23_spg12

分解产物

RbPN2 La3PN5 RbN3 Rb3P6N11

计算时间

2022-06-25 19:30:03.047454

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: agm004576216).

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 agm004576216
data_agm004576216
_cell_length_a     6.71435
_cell_length_b     6.59414
_cell_length_c     6.74157
_cell_angle_alpha  114.48094
_cell_angle_beta   89.94032
_cell_angle_gamma  59.45322
_cell_volume       225.25880
_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
  Rb1 Rb 0.50000 0.00000 0.50000 1.00000
  La1 La 0.82123 0.35762 0.80178 1.00000
  La2 La 0.17877 0.64238 0.19822 1.00000
  P1 P 0.15625 0.68831 0.75501 1.00000
  P2 P 0.84375 0.31169 0.24499 1.00000
  N1 N 0.39783 0.59648 0.82997 1.00000
  N2 N 0.99328 0.40434 0.17055 1.00000
  N3 N 0.07063 0.85979 0.62854 1.00000
  N4 N 0.00672 0.59566 0.82945 1.00000
  N5 N 0.92937 0.14021 0.37146 1.00000
  N6 N 0.60217 0.40352 0.17003 1.00000
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