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Pa2BiTe2N

Alexandria ALEX

Alex-ID: agm004750752 · 空间群: Ibam (#72)

基础信息

化学式
Pa2BiTe2N
Alex-ID
agm004750752
元素数
4
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
326.61
ų
晶胞参数 a
5.9579
Å
晶胞参数 b
7.8821
Å
晶胞参数 c
8.5311
Å
α 角
117.51
°
β 角
110.44
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2BiTe2N
Pa
4.00 · 33.3%
Bi
2.00 · 16.7%
Te
4.00 · 33.3%
N
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1059
eV/atom
形成能
-1.0013
eV/atom
校正后总能量
-86.2439
eV
原始总能量
-86.2439
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
10.9129
总磁矩
2.0460
μB

其他信息

原型 ID

ABC2D2_31_spg72

分解产物

PaTeN PaBiTe

计算时间

2022-07-13 16:14:21.098641

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: agm004750752).

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 agm004750752
data_agm004750752
_cell_length_a     5.95788
_cell_length_b     7.88209
_cell_length_c     8.53107
_cell_angle_alpha  117.51388
_cell_angle_beta   110.43761
_cell_angle_gamma  90.00000
_cell_volume       326.61481
_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 0.40727 0.56169 0.81454 1.00000
  Pa2 Pa 0.59273 0.43831 0.18546 1.00000
  Pa3 Pa 0.09273 0.74716 0.18546 1.00000
  Pa4 Pa 0.90727 0.25284 0.81454 1.00000
  Bi1 Bi 0.25000 0.00000 0.00000 1.00000
  Bi2 Bi 0.75000 0.00000 0.00000 1.00000
  Te1 Te 0.69553 0.87837 0.39106 1.00000
  Te2 Te 0.19553 0.51269 0.39106 1.00000
  Te3 Te 0.80447 0.48731 0.60894 1.00000
  Te4 Te 0.30447 0.12163 0.60894 1.00000
  N1 N 0.75000 0.50000 0.00000 1.00000
  N2 N 0.25000 0.50000 0.00000 1.00000
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