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ThNbH6

Alexandria ALEX

Alex-ID: agm007363520 · 空间群: P4_2/m (#84)

Alexandria Database API

基础信息

化学式
ThNbH6
Alex-ID
agm007363520
元素数
3
位点数
16
空间群
P4_2/m (#84)
晶系
tetragonal
体积
148.13
ų
晶胞参数 a
4.6660
Å
晶胞参数 b
4.6660
Å
晶胞参数 c
6.8038
Å
α 角
90.00
°
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
ThNbH6
Th
2.00 · 12.5%
Nb
2.00 · 12.5%
H
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.1200
eV/atom
形成能
-0.3480
eV/atom
校正后总能量
-79.4292
eV
原始总能量
-79.4292
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
3.8248
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC6_22_spg84

分解产物

Th4H15 NbH2 H2

计算时间

2024-02-08 05:02:10

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: agm007363520).

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 agm007363520
data_agm007363520
_cell_length_a     4.66598
_cell_length_b     4.66598
_cell_length_c     6.80383
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.12883
_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
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.75000 1.00000
  Nb2 Nb 0.00000 0.00000 0.25000 1.00000
  H1 H 0.67236 0.76707 0.25245 1.00000
  H2 H 0.32764 0.23293 0.25245 1.00000
  H3 H 0.23293 0.67236 0.75245 1.00000
  H4 H 0.76707 0.32764 0.75245 1.00000
  H5 H 0.32764 0.23293 0.74755 1.00000
  H6 H 0.67236 0.76707 0.74755 1.00000
  H7 H 0.76707 0.32764 0.24755 1.00000
  H8 H 0.23293 0.67236 0.24755 1.00000
  H9 H 0.01144 0.21953 0.50000 1.00000
  H10 H 0.98856 0.78047 0.50000 1.00000
  H11 H 0.78047 0.01144 0.00000 1.00000
  H12 H 0.21953 0.98856 0.00000 1.00000
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