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Pa2VTcN5

Alexandria ALEX

Alex-ID: agm005164050 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Pa2VTcN5
Alex-ID
agm005164050
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
210.66
ų
晶胞参数 a
3.3615
Å
晶胞参数 b
6.7195
Å
晶胞参数 c
9.6327
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.49
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2VTcN5
Pa
4.00 · 22.2%
V
2.00 · 11.1%
Tc
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1156
eV/atom
形成能
-1.3816
eV/atom
校正后总能量
-181.3577
eV
原始总能量
-181.3577
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
10.8276
总磁矩
0.0006
μB

其他信息

原型 ID

ABC2D5_211_spg36

分解产物

Tc2N Pa7N12 VN TcN

计算时间

2023-01-17 01:11:35.383054

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: agm005164050).

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 agm005164050
data_agm005164050
_cell_length_a     3.36147
_cell_length_b     6.71946
_cell_length_c     9.63267
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.48518
_cell_volume       210.65966
_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 0.85737 0.71473 0.80319 1.00000
  Pa2 Pa 0.11337 0.22674 0.68381 1.00000
  Pa3 Pa 0.14263 0.28527 0.30319 1.00000
  Pa4 Pa 0.88663 0.77326 0.18381 1.00000
  V1 V 0.54760 0.09520 0.96496 1.00000
  V2 V 0.45240 0.90480 0.46496 1.00000
  Tc1 Tc 0.79445 0.58890 0.50567 1.00000
  Tc2 Tc 0.20555 0.41110 0.00567 1.00000
  N1 N 0.37457 0.74914 0.00418 1.00000
  N2 N 0.68519 0.37038 0.86512 1.00000
  N3 N 0.49479 0.98957 0.78033 1.00000
  N4 N 0.28777 0.57553 0.65666 1.00000
  N5 N 0.94928 0.89857 0.56005 1.00000
  N6 N 0.62543 0.25086 0.50418 1.00000
  N7 N 0.31481 0.62962 0.36512 1.00000
  N8 N 0.50521 0.01043 0.28033 1.00000
  N9 N 0.71223 0.42447 0.15666 1.00000
  N10 N 0.05072 0.10143 0.06005 1.00000
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