导航

HEAS Data Platform · 材料科学计算数据库

TcNiP

Alexandria ALEX

Alex-ID: agm002123712 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
TcNiP
Alex-ID
agm002123712
元素数
3
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
154.63
ų
晶胞参数 a
5.9018
Å
晶胞参数 b
3.0150
Å
晶胞参数 c
8.6906
Å
α 角
90.00
°
β 角
90.63
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
TcNiP
Tc
4.00 · 33.3%
Ni
4.00 · 33.3%
P
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1813
eV/atom
形成能
-0.3200
eV/atom
校正后总能量
-90.0784
eV
原始总能量
-90.0784
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
8.6526
总磁矩
0.0005
μB

其他信息

原型 ID

ABC_4591_spg8

分解产物

TcNiP

计算时间

2021-11-12 23:19:16.303427

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: agm002123712).

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 agm002123712
data_agm002123712
_cell_length_a     5.90180
_cell_length_b     3.01499
_cell_length_c     8.69064
_cell_angle_alpha  90.00000
_cell_angle_beta   90.63399
_cell_angle_gamma  90.00000
_cell_volume       154.63079
_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
  Tc1 Tc 0.51009 0.00000 0.09565 1.00000
  Tc2 Tc 0.51009 0.50000 0.59565 1.00000
  Tc3 Tc 0.18672 0.00000 0.41946 1.00000
  Tc4 Tc 0.18672 0.50000 0.91946 1.00000
  Ni1 Ni 0.65416 0.00000 0.36696 1.00000
  Ni2 Ni 0.65416 0.50000 0.86696 1.00000
  Ni3 Ni 0.89276 0.00000 0.68829 1.00000
  Ni4 Ni 0.89276 0.50000 0.18829 1.00000
  P1 P 0.87744 0.00000 0.98504 1.00000
  P2 P 0.87744 0.50000 0.48504 1.00000
  P3 P 0.26184 0.00000 0.70429 1.00000
  P4 P 0.26184 0.50000 0.20429 1.00000
获取直接链接