导航

HEAS Data Platform · 材料科学计算数据库

LiHfTeO5

Alexandria ALEX

Alex-ID: agm005065014 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
LiHfTeO5
Alex-ID
agm005065014
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
232.26
ų
晶胞参数 a
6.0389
Å
晶胞参数 b
6.0389
Å
晶胞参数 c
7.9215
Å
α 角
105.88
°
β 角
105.88
°
γ 角
112.51
°

组成

元素组成（原子分数）
组成信息
化学式
LiHfTeO5
Li
2.00 · 12.5%
Hf
2.00 · 12.5%
Te
2.00 · 12.5%
O
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.2319
eV/atom
形成能
-2.4163
eV/atom
校正后总能量
-118.2600
eV
原始总能量
-111.2371
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
4.5130
总磁矩
1.5368
μB

其他信息

原型 ID

ABCD5_248_spg15

分解产物

HfTe3O8 Li2TeO4 HfO2

计算时间

2022-07-12 21:13:13.098781

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: agm005065014).

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 agm005065014
data_agm005065014
_cell_length_a     6.03894
_cell_length_b     6.03894
_cell_length_c     7.92149
_cell_angle_alpha  105.87641
_cell_angle_beta   105.87641
_cell_angle_gamma  112.51370
_cell_volume       232.26270
_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
  Li1 Li 0.25004 0.74996 0.25000 1.00000
  Li2 Li 0.74996 0.25004 0.75000 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Hf2 Hf 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.73479 0.26521 0.25000 1.00000
  Te2 Te 0.26521 0.73479 0.75000 1.00000
  O1 O 0.05214 0.94786 0.25000 1.00000
  O2 O 0.94786 0.05214 0.75000 1.00000
  O3 O 0.98466 0.35597 0.12430 1.00000
  O4 O 0.01534 0.64403 0.87570 1.00000
  O5 O 0.64403 0.01534 0.37570 1.00000
  O6 O 0.35597 0.98466 0.62430 1.00000
  O7 O 0.80998 0.59373 0.43425 1.00000
  O8 O 0.19002 0.40627 0.56575 1.00000
  O9 O 0.40627 0.19002 0.06575 1.00000
  O10 O 0.59373 0.80998 0.93425 1.00000
获取直接链接