导航

HEAS Data Platform · 材料科学计算数据库

HfZr2Os3

Alexandria ALEX

Alex-ID: agm032184943 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式
HfZr2Os3
Alex-ID
agm032184943
元素数
3
位点数
12
空间群
P-3m1 (#164)
晶系
trigonal
体积
211.37
ų
晶胞参数 a
4.6373
Å
晶胞参数 b
4.6373
Å
晶胞参数 c
11.3501
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
HfZr2Os3
Hf
2.00 · 16.7%
Zr
4.00 · 33.3%
Os
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0100
eV/atom
形成能
-0.5769
eV/atom
校正后总能量
-128.4008
eV
原始总能量
-128.4008
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0549
eV
费米能级态密度
4.7910
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_391_spg164

分解产物

HfZr3Os4 Hf3ZrOs4

计算时间

2024-12-30 07:12:31

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: agm032184943).

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 agm032184943
data_agm032184943
_cell_length_a     4.63727
_cell_length_b     4.63727
_cell_length_c     11.35006
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       211.37469
_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 0.33333 0.66667 0.16632 1.00000
  Hf2 Hf 0.66667 0.33333 0.83368 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.33333 0.66667 0.66762 1.00000
  Zr3 Zr 0.66667 0.33333 0.33238 1.00000
  Zr4 Zr 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.33333 0.66667 0.91697 1.00000
  Os2 Os 0.66667 0.33333 0.58438 1.00000
  Os3 Os 0.00000 0.00000 0.24866 1.00000
  Os4 Os 0.00000 0.00000 0.75134 1.00000
  Os5 Os 0.33333 0.66667 0.41562 1.00000
  Os6 Os 0.66667 0.33333 0.08303 1.00000
获取直接链接