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TaHN

Alexandria ALEX

Alex-ID: agm073986463 · 空间群: P6_3mc (#186)

基础信息

化学式
TaHN
Alex-ID
agm073986463
元素数
3
位点数
18
空间群
P6_3mc (#186)
晶系
hexagonal
体积
167.08
ų
晶胞参数 a
3.1700
Å
晶胞参数 b
3.1700
Å
晶胞参数 c
19.1987
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
TaHN
Ta
6.00 · 33.3%
H
6.00 · 33.3%
N
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.1635
eV/atom
形成能
-0.7740
eV/atom
校正后总能量
-152.2017
eV
原始总能量
-152.2017
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
2.2562
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_15100_spg194

分解产物

TaH2 H9N TaN

计算时间

2025-05-27 12:49:13

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: agm073986463).

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 agm073986463
data_agm073986463
_cell_length_a     3.17000
_cell_length_b     3.16997
_cell_length_c     19.19874
_cell_angle_alpha  89.99801
_cell_angle_beta   90.00040
_cell_angle_gamma  119.99894
_cell_volume       167.07918
_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
  Ta1 Ta 0.33299 0.66649 0.62258 1.00000
  Ta2 Ta 0.33339 0.66696 0.28924 1.00000
  Ta3 Ta 0.33363 0.66660 0.95591 1.00000
  Ta4 Ta 0.66698 0.33356 0.12257 1.00000
  Ta5 Ta 0.66651 0.33298 0.78924 1.00000
  Ta6 Ta 0.66648 0.33345 0.45591 1.00000
  H1 H 0.00008 0.00032 0.32263 1.00000
  H2 H 0.00031 0.99987 0.98931 1.00000
  H3 H 0.99962 0.99981 0.65597 1.00000
  H4 H 0.99980 0.99956 0.82265 1.00000
  H5 H 0.99982 0.00012 0.48930 1.00000
  H6 H 0.00038 0.00023 0.15596 1.00000
  N1 N 0.33320 0.66684 0.39862 1.00000
  N2 N 0.33367 0.66683 0.06529 1.00000
  N3 N 0.33307 0.66631 0.73195 1.00000
  N4 N 0.66690 0.33320 0.89861 1.00000
  N5 N 0.66637 0.33325 0.56529 1.00000
  N6 N 0.66679 0.33362 0.23195 1.00000
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