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NpTc5As6

Alexandria ALEX

Alex-ID: agm003677549 · 空间群: C2/m (#12)

基础信息

化学式
NpTc5As6
Alex-ID
agm003677549
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
202.03
ų
晶胞参数 a
6.9569
Å
晶胞参数 b
5.5096
Å
晶胞参数 c
6.2655
Å
α 角
63.92
°
β 角
81.14
°
γ 角
69.49
°

组成

元素组成(原子分数)
组成信息
化学式
NpTc5As6
Np
1.00 · 8.3%
Tc
5.00 · 41.7%
As
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.2819
eV/atom
形成能
-0.0630
eV/atom
校正后总能量
-93.4241
eV
原始总能量
-93.4241
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
17.7462
总磁矩
3.9324
μB

其他信息

原型 ID

AB5C6_8_spg12

分解产物

Np4Tc7As6 Tc2As3 Tc

计算时间

2022-04-09 19:27:44.529985

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: agm003677549).

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 agm003677549
data_agm003677549
_cell_length_a     6.95687
_cell_length_b     5.50963
_cell_length_c     6.26551
_cell_angle_alpha  63.91660
_cell_angle_beta   81.13936
_cell_angle_gamma  69.49265
_cell_volume       202.02768
_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
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.12019 0.75962 1.00000
  Tc2 Tc 0.00000 0.30781 0.38438 1.00000
  Tc3 Tc 0.50000 0.50000 0.00000 1.00000
  Tc4 Tc 1.00000 0.69219 0.61562 1.00000
  Tc5 Tc 0.50000 0.87981 0.24038 1.00000
  As1 As 0.70478 0.08498 0.38326 1.00000
  As2 As 0.29522 0.53177 0.38326 1.00000
  As3 As 0.21678 0.33340 0.00000 1.00000
  As4 As 0.78322 0.66660 1.00000 1.00000
  As5 As 0.70478 0.46823 0.61674 1.00000
  As6 As 0.29522 0.91502 0.61674 1.00000
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