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Sm3Hf2ScAs6

Alexandria ALEX

Alex-ID: agm045341572 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Sm3Hf2ScAs6
Alex-ID
agm045341572
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
275.75
ų
晶胞参数 a
6.9531
Å
晶胞参数 b
6.9531
Å
晶胞参数 c
6.9876
Å
α 角
80.49
°
β 角
99.51
°
γ 角
59.89
°

组成

元素组成（原子分数）
组成信息
化学式
Sm3Hf2ScAs6
Sm
3.00 · 25.0%
Hf
2.00 · 16.7%
Sc
1.00 · 8.3%
As
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0054
eV/atom
形成能
-1.3269
eV/atom
校正后总能量
-84.2289
eV
原始总能量
-84.2289
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0098
eV
费米能级态密度
2.9683
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

HfSc3As4 HfAs SmAs

计算时间

2025-02-03 03:01:57

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: agm045341572).

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 agm045341572
data_agm045341572
_cell_length_a     6.95306
_cell_length_b     6.95306
_cell_length_c     6.98759
_cell_angle_alpha  80.48798
_cell_angle_beta   99.51202
_cell_angle_gamma  59.88974
_cell_volume       275.75228
_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
  Sm1 Sm 0.16575 0.16575 0.00000 1.00000
  Sm2 Sm 0.83425 0.83425 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.33327 0.33327 0.50000 1.00000
  Hf2 Hf 0.66673 0.66673 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  As1 As 0.41063 0.92422 0.72679 1.00000
  As2 As 0.25966 0.74034 0.27408 1.00000
  As3 As 0.58937 0.07578 0.27321 1.00000
  As4 As 0.07578 0.58937 0.72679 1.00000
  As5 As 0.74034 0.25966 0.72592 1.00000
  As6 As 0.92422 0.41063 0.27321 1.00000
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