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Ta4H2N5

Alexandria ALEX

Alex-ID: agm099106907 · 空间群: C2/m (#12)

基础信息

化学式
Ta4H2N5
Alex-ID
agm099106907
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
114.15
ų
晶胞参数 a
7.2335
Å
晶胞参数 b
7.2335
Å
晶胞参数 c
5.4501
Å
α 角
76.52
°
β 角
103.48
°
γ 角
155.66
°

组成

元素组成(原子分数)
组成信息
化学式
Ta4H2N5
Ta
4.00 · 36.4%
H
2.00 · 18.2%
N
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.2201
eV/atom
形成能
-0.9386
eV/atom
校正后总能量
-103.9769
eV
原始总能量
-103.9769
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
2.8837
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_327_spg12

分解产物

Ta5N6 H3N TaN

计算时间

2025-05-26 19:49:42

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: agm099106907).

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 agm099106907
data_agm099106907
_cell_length_a     7.23352
_cell_length_b     7.23352
_cell_length_c     5.45006
_cell_angle_alpha  76.51828
_cell_angle_beta   103.48172
_cell_angle_gamma  155.65726
_cell_volume       114.15265
_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 0.93331 0.06669 0.24113 1.00000
  Ta2 Ta 0.06669 0.93331 0.75887 1.00000
  Ta3 Ta 0.21646 0.78354 0.23900 1.00000
  Ta4 Ta 0.78354 0.21646 0.76100 1.00000
  H1 H 0.93655 0.06345 0.86816 1.00000
  H2 H 0.06345 0.93655 0.13184 1.00000
  N1 N 0.33539 0.66461 0.02872 1.00000
  N2 N 0.66461 0.33539 0.97128 1.00000
  N3 N 0.81866 0.18134 0.42474 1.00000
  N4 N 0.18134 0.81866 0.57526 1.00000
  N5 N 0.50000 0.50000 0.50000 1.00000
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