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Ta3Be2H9

Alexandria ALEX

Alex-ID: agm006197892 · 空间群: P-3m1 (#164)

基础信息

化学式
Ta3Be2H9
Alex-ID
agm006197892
元素数
3
位点数
14
空间群
P-3m1 (#164)
晶系
trigonal
体积
99.04
ų
晶胞参数 a
4.1755
Å
晶胞参数 b
4.1755
Å
晶胞参数 c
6.5593
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
Ta3Be2H9
Be
2.00 · 14.3%
Ta
3.00 · 21.4%
H
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.3888
eV/atom
形成能
0.1922
eV/atom
校正后总能量
-69.4769
eV
原始总能量
-69.4769
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0114
eV
费米能级态密度
4.2213
总磁矩
-0.3012
μB

其他信息

原型 ID

A2B3C9_196_spg12

分解产物

TaH5 BeH2 TaBeH

计算时间

2024-02-01 17:02:56

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: agm006197892).

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 agm006197892
data_agm006197892
_cell_length_a     4.17551
_cell_length_b     4.17551
_cell_length_c     6.55933
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       99.03967
_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
  Be1 Be 0.33333 0.66667 0.80382 1.00000
  Be2 Be 0.66667 0.33333 0.19618 1.00000
  Ta1 Ta 0.33333 0.66667 0.39283 1.00000
  Ta2 Ta 0.00000 0.00000 0.00000 1.00000
  Ta3 Ta 0.66667 0.33333 0.60717 1.00000
  H1 H 0.83473 0.66946 0.36845 1.00000
  H2 H 0.83473 0.16527 0.36845 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.16527 0.83473 0.63155 1.00000
  H5 H 0.66946 0.83473 0.63155 1.00000
  H6 H 0.33054 0.16527 0.36845 1.00000
  H7 H 0.16527 0.33054 0.63155 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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