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HfSc2As3

Alexandria ALEX

Alex-ID: agm017646451 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
HfSc2As3
Alex-ID
agm017646451
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
243.54
ų
晶胞参数 a
6.6817
Å
晶胞参数 b
6.6817
Å
晶胞参数 c
6.6846
Å
α 角
80.46
°
β 角
80.46
°
γ 角
120.10
°

组成

元素组成（原子分数）
组成信息
化学式
HfSc2As3
Hf
2.00 · 16.7%
Sc
4.00 · 33.3%
As
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0031
eV/atom
形成能
-1.2693
eV/atom
校正后总能量
-88.3618
eV
原始总能量
-88.3618
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0054
eV
费米能级态密度
3.1363
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_23_spg12

分解产物

HfSc3As4 HfAs

计算时间

2024-11-01 04:43:25.118297

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: agm017646451).

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 agm017646451
data_agm017646451
_cell_length_a     6.68166
_cell_length_b     6.68166
_cell_length_c     6.68463
_cell_angle_alpha  80.45626
_cell_angle_beta   80.45626
_cell_angle_gamma  120.09860
_cell_volume       243.53947
_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 0.33352 0.66648 0.50000 1.00000
  Hf2 Hf 0.66648 0.33352 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.16589 0.83411 0.00000 1.00000
  Sc4 Sc 0.83411 0.16589 0.00000 1.00000
  As1 As 0.25131 0.25131 0.74864 1.00000
  As2 As 0.74869 0.74869 0.25136 1.00000
  As3 As 0.91699 0.58275 0.74900 1.00000
  As4 As 0.58275 0.91699 0.74900 1.00000
  As5 As 0.41725 0.08301 0.25100 1.00000
  As6 As 0.08301 0.41725 0.25100 1.00000
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