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Pa2Tl(PN3)2

Alexandria ALEX

Alex-ID: agm004576348 · 空间群: C2/m (#12)

基础信息

化学式
Pa2Tl(PN3)2
Alex-ID
agm004576348
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
186.28
ų
晶胞参数 a
6.4360
Å
晶胞参数 b
6.4539
Å
晶胞参数 c
5.9980
Å
α 角
116.15
°
β 角
89.97
°
γ 角
60.23
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2Tl(PN3)2
Pa
2.00 · 18.2%
Tl
1.00 · 9.1%
P
2.00 · 18.2%
N
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.2575
eV/atom
形成能
-0.9352
eV/atom
校正后总能量
-90.1857
eV
原始总能量
-90.1857
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.7626
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D6_23_spg12

分解产物

TlP5 TlP4N7 Pa2PN5 Tl

计算时间

2022-06-24 08:08:13.566546

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: agm004576348).

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 agm004576348
data_agm004576348
_cell_length_a     6.43602
_cell_length_b     6.45389
_cell_length_c     5.99798
_cell_angle_alpha  116.15078
_cell_angle_beta   89.96584
_cell_angle_gamma  60.23463
_cell_volume       186.27784
_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
  Pa1 Pa 0.81996 0.35992 0.80887 1.00000
  Pa2 Pa 0.18004 0.64008 0.19113 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  P1 P 0.19019 0.62097 0.67680 1.00000
  P2 P 0.80981 0.37903 0.32320 1.00000
  N1 N 0.41410 0.57583 0.82475 1.00000
  N2 N 0.98810 0.42568 0.17608 1.00000
  N3 N 0.04965 0.90248 0.66059 1.00000
  N4 N 0.01190 0.57432 0.82392 1.00000
  N5 N 0.95035 0.09752 0.33941 1.00000
  N6 N 0.58590 0.42417 0.17525 1.00000
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