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Th3PbN3

Alexandria ALEX

Alex-ID: agm005994896 · 空间群: C2/m (#12)

基础信息

化学式
Th3PbN3
Alex-ID
agm005994896
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
312.24
ų
晶胞参数 a
4.0314
Å
晶胞参数 b
7.4880
Å
晶胞参数 c
10.9577
Å
α 角
83.05
°
β 角
79.40
°
γ 角
74.38
°

组成

元素组成(原子分数)
组成信息
化学式
Th3PbN3
Th
6.00 · 42.9%
Pb
2.00 · 14.3%
N
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0209
eV/atom
形成能
-1.5547
eV/atom
校正后总能量
-121.4322
eV
原始总能量
-121.4322
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0033
eV
费米能级态密度
5.3195
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_32_spg12

分解产物

Th2PbN2 ThN

计算时间

2023-08-06 11:34:08.020285

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: agm005994896).

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 agm005994896
data_agm005994896
_cell_length_a     4.03141
_cell_length_b     7.48795
_cell_length_c     10.95768
_cell_angle_alpha  83.05235
_cell_angle_beta   79.39985
_cell_angle_gamma  74.38376
_cell_volume       312.23955
_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
  Th1 Th 0.12632 0.18124 0.56612 1.00000
  Th2 Th 0.87368 0.81876 0.43388 1.00000
  Th3 Th 0.34951 0.10092 0.20005 1.00000
  Th4 Th 0.65049 0.89908 0.79995 1.00000
  Th5 Th 0.87268 0.35373 0.90091 1.00000
  Th6 Th 0.12732 0.64627 0.09909 1.00000
  Pb1 Pb 0.39039 0.55675 0.66247 1.00000
  Pb2 Pb 0.60961 0.44325 0.33753 1.00000
  N1 N 0.30698 0.98096 0.40509 1.00000
  N2 N 0.69302 0.01904 0.59491 1.00000
  N3 N 0.32925 0.32515 0.01635 1.00000
  N4 N 0.67075 0.67485 0.98365 1.00000
  N5 N 0.93654 0.92892 0.19801 1.00000
  N6 N 0.06346 0.07108 0.80199 1.00000
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