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Hf8Ta6O

Alexandria ALEX

Alex-ID: agm073003117 · 空间群: P-1 (#2)

基础信息

化学式
Hf8Ta6O
Alex-ID
agm073003117
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
295.16
ų
晶胞参数 a
5.7740
Å
晶胞参数 b
7.9932
Å
晶胞参数 c
8.4959
Å
α 角
120.52
°
β 角
119.09
°
γ 角
75.82
°

组成

元素组成(原子分数)
组成信息
化学式
Hf8Ta6O
Hf
8.00 · 53.3%
Ta
6.00 · 40.0%
O
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.1563
eV/atom
形成能
-0.2637
eV/atom
校正后总能量
-159.6572
eV
原始总能量
-158.9549
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0109
eV
费米能级态密度
16.3099
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_63_spg148

分解产物

Hf9O Hf6O Ta

计算时间

2024-10-07 02:00:04.904905

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: agm073003117).

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 agm073003117
data_agm073003117
_cell_length_a     5.77397
_cell_length_b     7.99316
_cell_length_c     8.49589
_cell_angle_alpha  120.52172
_cell_angle_beta   119.09307
_cell_angle_gamma  75.81617
_cell_volume       295.15604
_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
  Hf1 Hf 0.21914 0.20488 0.75472 1.00000
  Hf2 Hf 0.78086 0.79512 0.24528 1.00000
  Hf3 Hf 0.99885 0.84159 0.68457 1.00000
  Hf4 Hf 0.84682 0.28242 0.95840 1.00000
  Hf5 Hf 0.39321 0.12025 0.14421 1.00000
  Hf6 Hf 0.00115 0.15841 0.31543 1.00000
  Hf7 Hf 0.15318 0.71758 0.04160 1.00000
  Hf8 Hf 0.60679 0.87975 0.85579 1.00000
  Ta1 Ta 0.60677 0.15730 0.53634 1.00000
  Ta2 Ta 0.20233 0.51464 0.39346 1.00000
  Ta3 Ta 0.40994 0.52199 0.77365 1.00000
  Ta4 Ta 0.39323 0.84270 0.46366 1.00000
  Ta5 Ta 0.79767 0.48536 0.60654 1.00000
  Ta6 Ta 0.59006 0.47801 0.22635 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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