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TaB2H7

Alexandria ALEX

Alex-ID: agm006197845 · 空间群: P1 (#1)

基础信息

化学式
TaB2H7
Alex-ID
agm006197845
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
85.68
ų
晶胞参数 a
3.3802
Å
晶胞参数 b
3.1664
Å
晶胞参数 c
9.2957
Å
α 角
108.18
°
β 角
75.03
°
γ 角
113.45
°

组成

元素组成(原子分数)
组成信息
化学式
TaB2H7
H
7.00 · 70.0%
B
2.00 · 20.0%
Ta
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.2144
eV/atom
形成能
-0.0316
eV/atom
校正后总能量
-48.2013
eV
原始总能量
-48.2013
eV

电子结构

间接带隙
0.7816
eV
直接带隙
1.0339
eV
费米能级态密度
-0.0424
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_810_spg1

分解产物

Ta5B6 Ta3B4 BH9

计算时间

2024-01-02 09:29:15

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: agm006197845).

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 agm006197845
data_agm006197845
_cell_length_a     3.38018
_cell_length_b     3.16645
_cell_length_c     9.29570
_cell_angle_alpha  108.17931
_cell_angle_beta   75.02558
_cell_angle_gamma  113.45328
_cell_volume       85.68349
_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
  H1 H 0.11641 0.58367 0.20458 1.00000
  H2 H 0.71779 0.98263 0.78796 1.00000
  H3 H 0.27341 0.36945 0.80635 1.00000
  H4 H 0.89686 0.30157 0.47273 1.00000
  H5 H 0.74398 0.11227 0.42030 1.00000
  H6 H 0.55177 0.17324 0.18493 1.00000
  H7 H 0.27739 0.72680 0.67433 1.00000
  B1 B 0.30576 0.80180 0.80777 1.00000
  B2 B 0.46416 0.73324 0.12313 1.00000
  Ta1 Ta 0.88487 0.27271 0.98607 1.00000
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