Hf3TaOs4

Alexandria ALEX

Alex-ID: agm005997152 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

Hf3TaOs4

Alex-ID

agm005997152

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

135.58

Å³

晶胞参数 a

3.2420

晶胞参数 b

3.2420

晶胞参数 c

12.8996

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

Hf3TaOs4

4.00 · 50.0%

3.00 · 37.5%

1.00 · 12.5%

能量与稳定性

凸包上方能量

0.0227

eV/atom

形成能

-0.5764

eV/atom

校正后总能量

-91.2433

原始总能量

-91.2433

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.7242

总磁矩

0.0002

μB

其他信息

原型 ID

AB3C4_38_spg123

分解产物

Ta3Os2 Ta3Os4 HfOs

计算时间

2023-09-25 20:42:20.607450

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: agm005997152).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005997152
data_agm005997152
_cell_length_a     3.24195
_cell_length_b     3.24195
_cell_length_c     12.89964
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.57865
_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
  Os1 Os 0.00000 0.00000 0.87968 1.00000
  Os2 Os 0.00000 0.00000 0.12032 1.00000
  Os3 Os 0.00000 0.00000 0.37350 1.00000
  Os4 Os 0.00000 0.00000 0.62650 1.00000
  Hf1 Hf 0.50000 0.50000 0.24827 1.00000
  Hf2 Hf 0.50000 0.50000 0.50000 1.00000
  Hf3 Hf 0.50000 0.50000 0.75173 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000

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