Hf5(IrSe)2

Alexandria ALEX

Alex-ID: agm009596301 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式

Hf5(IrSe)2

Alex-ID

agm009596301

元素数

位点数

空间群

Cmce (#64)

晶系

orthorhombic

体积

365.44

Å³

晶胞参数 a

7.7203

晶胞参数 b

7.7203

晶胞参数 c

7.3376

α 角

90.00

β 角

90.00

γ 角

123.32

组成

元素组成（原子分数）

组成信息

化学式

Hf5(IrSe)2

10.00 · 55.6%

4.00 · 22.2%

能量与稳定性

凸包上方能量

0.0911

eV/atom

形成能

-0.9054

eV/atom

校正后总能量

-165.2371

原始总能量

-165.2371

电子结构

间接带隙

0.0000

直接带隙

0.0074

费米能级态密度

8.5793

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C5_516_spg64

分解产物

Hf5Ir3 HfIr HfSe

计算时间

2024-04-06 15:02:10

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: agm009596301).

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 agm009596301
data_agm009596301
_cell_length_a     7.72035
_cell_length_b     7.72035
_cell_length_c     7.33764
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  123.32347
_cell_volume       365.44301
_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 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  Hf3 Hf 0.28519 0.03857 0.16051 1.00000
  Hf4 Hf 0.96143 0.71481 0.83949 1.00000
  Hf5 Hf 0.46143 0.21481 0.66051 1.00000
  Hf6 Hf 0.78519 0.53857 0.33949 1.00000
  Hf7 Hf 0.71481 0.96143 0.83949 1.00000
  Hf8 Hf 0.03857 0.28519 0.16051 1.00000
  Hf9 Hf 0.53857 0.78519 0.33949 1.00000
  Hf10 Hf 0.21481 0.46143 0.66051 1.00000
  Ir1 Ir 0.36156 0.36156 0.36673 1.00000
  Ir2 Ir 0.63844 0.63844 0.63327 1.00000
  Ir3 Ir 0.13844 0.13844 0.86673 1.00000
  Ir4 Ir 0.86156 0.86156 0.13327 1.00000
  Se1 Se 0.70616 0.29384 0.00000 1.00000
  Se2 Se 0.20616 0.79384 0.50000 1.00000
  Se3 Se 0.29384 0.70616 0.00000 1.00000
  Se4 Se 0.79384 0.20616 0.50000 1.00000

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