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Na2TaGaH8

Alexandria ALEX

Alex-ID: agm007428811 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Na2TaGaH8
Alex-ID
agm007428811
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
108.39
ų
晶胞参数 a
3.9281
Å
晶胞参数 b
5.5273
Å
晶胞参数 c
5.2559
Å
α 角
71.78
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Na2TaGaH8
Na
2.00 · 16.7%
Ta
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2705
eV/atom
形成能
0.0306
eV/atom
校正后总能量
-43.0713
eV
原始总能量
-43.0713
eV

电子结构

间接带隙
0.2023
eV
直接带隙
0.2511
eV
费米能级态密度
0.3307
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1677_spg2

分解产物

NaGaH6 Ta5Ga13 TaH2 Na2TaH6

计算时间

2024-02-07 23:26:56

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: agm007428811).

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 agm007428811
data_agm007428811
_cell_length_a     3.92805
_cell_length_b     5.52735
_cell_length_c     5.25588
_cell_angle_alpha  71.78294
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       108.39468
_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
  Na1 Na 0.50000 0.55209 0.73942 1.00000
  Na2 Na 0.50000 0.44791 0.26058 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  H1 H 0.00000 0.27057 0.15787 1.00000
  H2 H 0.25408 0.17947 0.66946 1.00000
  H3 H 0.25408 0.82053 0.33054 1.00000
  H4 H 0.00000 0.72943 0.84213 1.00000
  H5 H 0.74592 0.82053 0.33054 1.00000
  H6 H 0.74592 0.17947 0.66946 1.00000
  H7 H 0.50000 0.14717 0.03024 1.00000
  H8 H 0.50000 0.85283 0.96976 1.00000
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