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Y2Hf2S2O5

Alexandria ALEX

Alex-ID: agm002174355 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Y2Hf2S2O5
Alex-ID
agm002174355
元素数
4
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
183.39
ų
晶胞参数 a
3.9316
Å
晶胞参数 b
3.9316
Å
晶胞参数 c
12.1855
Å
α 角
99.28
°
β 角
99.28
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Y2Hf2S2O5
Y
2.00 · 18.2%
S
2.00 · 18.2%
Hf
2.00 · 18.2%
O
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0094
eV/atom
形成能
-3.5699
eV/atom
校正后总能量
-105.1478
eV
原始总能量
-100.3095
eV

电子结构

间接带隙
2.5488
eV
直接带隙
2.5504
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C2D5_7_spg139

分解产物

HfO2 Y2S3 Y2SO2

计算时间

2018-06-16 02:19:46

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: agm002174355).

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 agm002174355
data_agm002174355
_cell_length_a     3.93155
_cell_length_b     3.93155
_cell_length_c     12.18550
_cell_angle_alpha  99.28357
_cell_angle_beta   99.28357
_cell_angle_gamma  90.00000
_cell_volume       183.38525
_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
  Y1 Y 0.32778 0.32778 0.65557 1.00000
  Y2 Y 0.67222 0.67222 0.34443 1.00000
  S1 S 0.20752 0.20752 0.41503 1.00000
  S2 S 0.79248 0.79248 0.58497 1.00000
  Hf1 Hf 0.08220 0.08220 0.16439 1.00000
  Hf2 Hf 0.91780 0.91780 0.83561 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.10689 0.60689 0.21378 1.00000
  O3 O 0.39311 0.89311 0.78622 1.00000
  O4 O 0.60689 0.10689 0.21378 1.00000
  O5 O 0.89311 0.39311 0.78622 1.00000
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