HfCo2BIr

Alexandria ALEX

Alex-ID: agm010700890 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

HfCo2BIr

Alex-ID

agm010700890

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

243.80

Å³

晶胞参数 a

3.1502

晶胞参数 b

8.7216

晶胞参数 c

8.8737

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

HfCo2BIr

4.00 · 20.0%

8.00 · 40.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0745

eV/atom

形成能

-0.5514

eV/atom

校正后总能量

-169.9861

原始总能量

-169.9861

电子结构

间接带隙

0.0000

直接带隙

0.0008

费米能级态密度

18.3360

总磁矩

4.9192

μB

其他信息

原型 ID

ABCD2_2203_spg55

分解产物

Hf2Co2BIr4 HfCo3B2 Hf2Co6B

计算时间

2024-06-24 11:52:55.874439

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: agm010700890).

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 agm010700890
data_agm010700890
_cell_length_a     3.15018
_cell_length_b     8.72163
_cell_length_c     8.87369
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.80194
_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 0.00000 0.82264 0.32504 1.00000
  Hf2 Hf 0.00000 0.17736 0.67496 1.00000
  Hf3 Hf 0.00000 0.32264 0.17496 1.00000
  Hf4 Hf 0.00000 0.67736 0.82504 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  Co3 Co 0.50000 0.22166 0.93301 1.00000
  Co4 Co 0.50000 0.77834 0.06699 1.00000
  Co5 Co 0.50000 0.27834 0.43301 1.00000
  Co6 Co 0.50000 0.72166 0.56699 1.00000
  Co7 Co 0.50000 0.00000 0.50000 1.00000
  Co8 Co 0.50000 0.50000 0.00000 1.00000
  B1 B 0.00000 0.37249 0.89202 1.00000
  B2 B 0.00000 0.62751 0.10798 1.00000
  B3 B 0.00000 0.87249 0.60798 1.00000
  B4 B 0.00000 0.12751 0.39202 1.00000
  Ir1 Ir 0.50000 0.93377 0.78072 1.00000
  Ir2 Ir 0.50000 0.06623 0.21928 1.00000
  Ir3 Ir 0.50000 0.43377 0.71928 1.00000
  Ir4 Ir 0.50000 0.56623 0.28072 1.00000

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