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PmTc7N12

Alexandria ALEX

Alex-ID: agm003701554 · 空间群: Im-3 (#204)

基础信息

化学式
PmTc7N12
Alex-ID
agm003701554
元素数
3
位点数
20
空间群
Im-3 (#204)
晶系
cubic
体积
222.87
ų
晶胞参数 a
6.6155
Å
晶胞参数 b
6.6155
Å
晶胞参数 c
6.6155
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成(原子分数)
组成信息
化学式
PmTc7N12
Pm
1.00 · 5.0%
Tc
7.00 · 35.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.4100
eV/atom
形成能
0.0919
eV/atom
校正后总能量
-170.9044
eV
原始总能量
-170.9044
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
9.7683
总磁矩
7.4100
μB

其他信息

原型 ID

AB7C12_29_spg204

分解产物

TcN PmTcN2 N2

计算时间

2022-04-13 19:38:34.731532

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: agm003701554).

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 agm003701554
data_agm003701554
_cell_length_a     6.61545
_cell_length_b     6.61545
_cell_length_c     6.61545
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       222.87242
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.00000 0.50000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  Tc3 Tc 0.00000 0.50000 0.50000 1.00000
  Tc4 Tc 0.00000 0.00000 0.50000 1.00000
  Tc5 Tc 0.50000 0.00000 0.00000 1.00000
  Tc6 Tc 0.50000 0.50000 0.50000 1.00000
  Tc7 Tc 0.00000 0.50000 0.00000 1.00000
  N1 N 0.30740 0.18206 0.48947 1.00000
  N2 N 0.30740 0.81794 0.12534 1.00000
  N3 N 0.69260 0.81794 0.51053 1.00000
  N4 N 0.69260 0.18206 0.87466 1.00000
  N5 N 0.48947 0.30740 0.18206 1.00000
  N6 N 0.87466 0.69260 0.18206 1.00000
  N7 N 0.51053 0.69260 0.81794 1.00000
  N8 N 0.12534 0.30740 0.81794 1.00000
  N9 N 0.81794 0.12534 0.30740 1.00000
  N10 N 0.18206 0.87466 0.69260 1.00000
  N11 N 0.18206 0.48947 0.30740 1.00000
  N12 N 0.81794 0.51053 0.69260 1.00000
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