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NpBe(PbO3)2

Alexandria ALEX

Alex-ID: agm004935652 · 空间群: C2/m (#12)

基础信息

化学式
NpBe(PbO3)2
Alex-ID
agm004935652
元素数
4
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
128.40
ų
晶胞参数 a
5.6476
Å
晶胞参数 b
5.6339
Å
晶胞参数 c
5.6811
Å
α 角
119.73
°
β 角
119.97
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NpBe(PbO3)2
Np
1.00 · 10.0%
Be
1.00 · 10.0%
Pb
2.00 · 20.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.2441
eV/atom
形成能
-2.3374
eV/atom
校正后总能量
-77.2066
eV
原始总能量
-72.9928
eV

电子结构

间接带隙
0.7084
eV
直接带隙
0.8975
eV
费米能级态密度
-0.1434
总磁矩
0.9997
μB

其他信息

原型 ID

ABC2D6_1_spg225

分解产物

NpPb2O5 BeO

计算时间

2022-07-21 13:53:23.047651

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: agm004935652).

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 agm004935652
data_agm004935652
_cell_length_a     5.64757
_cell_length_b     5.63389
_cell_length_c     5.68107
_cell_angle_alpha  119.72566
_cell_angle_beta   119.96893
_cell_angle_gamma  90.00000
_cell_volume       128.40310
_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
  Np1 Np 0.00000 0.50000 0.00000 1.00000
  Be1 Be 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.24786 0.25084 0.50167 1.00000
  Pb2 Pb 0.75214 0.74916 0.49833 1.00000
  O1 O 0.28165 0.75638 0.51275 1.00000
  O2 O 0.24881 0.22553 0.97378 1.00000
  O3 O 0.75119 0.25176 0.02622 1.00000
  O4 O 0.24881 0.74824 0.97378 1.00000
  O5 O 0.75119 0.77447 0.02622 1.00000
  O6 O 0.71835 0.24362 0.48725 1.00000
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