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Hf3ScIr12

Alexandria ALEX

Alex-ID: agm045720397 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Hf3ScIr12
Alex-ID
agm045720397
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
248.41
ų
晶胞参数 a
3.9619
Å
晶胞参数 b
3.9619
Å
晶胞参数 c
15.8259
Å
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
Hf3ScIr12
Hf
3.00 · 18.8%
Sc
1.00 · 6.3%
Ir
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0078
eV/atom
形成能
-0.7446
eV/atom
校正后总能量
-154.4379
eV
原始总能量
-154.4379
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
16.7769
总磁矩
0.0001
μB

其他信息

原型 ID

AB3C12_336_spg12

分解产物

ScIr2 ScIr7 HfIr3

计算时间

2024-12-20 11:59:46

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: agm045720397).

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 agm045720397
data_agm045720397
_cell_length_a     3.96189
_cell_length_b     3.96189
_cell_length_c     15.82589
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.41230
_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 0.00000 0.24958 1.00000
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  Hf3 Hf 0.00000 0.00000 0.75042 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.24933 1.00000
  Ir3 Ir 0.50000 0.50000 0.50000 1.00000
  Ir4 Ir 0.50000 0.50000 0.75067 1.00000
  Ir5 Ir 0.50000 0.00000 0.12473 1.00000
  Ir6 Ir 0.50000 0.00000 0.37470 1.00000
  Ir7 Ir 0.50000 0.00000 0.62530 1.00000
  Ir8 Ir 0.50000 0.00000 0.87527 1.00000
  Ir9 Ir 0.00000 0.50000 0.12473 1.00000
  Ir10 Ir 0.00000 0.50000 0.37470 1.00000
  Ir11 Ir 0.00000 0.50000 0.62530 1.00000
  Ir12 Ir 0.00000 0.50000 0.87527 1.00000
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