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ZrSc5In6

Alexandria ALEX

Alex-ID: agm064447647 · 空间群: C2/m (#12)

基础信息

化学式
ZrSc5In6
Alex-ID
agm064447647
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
268.55
ų
晶胞参数 a
7.1650
Å
晶胞参数 b
7.1650
Å
晶胞参数 c
9.8266
Å
α 角
64.07
°
β 角
115.93
°
γ 角
143.14
°

组成

元素组成(原子分数)
组成信息
化学式
ZrSc5In6
Zr
1.00 · 8.3%
Sc
5.00 · 41.7%
In
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0059
eV/atom
形成能
-0.3941
eV/atom
校正后总能量
-61.5523
eV
原始总能量
-61.5523
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
9.6152
总磁矩
1.1876
μB

其他信息

原型 ID

AB5C6_57_spg12

分解产物

ScIn ZrIn

计算时间

2024-12-09 15:28:54

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: agm064447647).

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 agm064447647
data_agm064447647
_cell_length_a     7.16502
_cell_length_b     7.16502
_cell_length_c     9.82661
_cell_angle_alpha  64.07473
_cell_angle_beta   115.92527
_cell_angle_gamma  143.14302
_cell_volume       268.54809
_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
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.83533 0.16467 0.00426 1.00000
  Sc2 Sc 0.66546 0.33454 0.50056 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  Sc4 Sc 0.33454 0.66546 0.49944 1.00000
  Sc5 Sc 0.16467 0.83533 0.99574 1.00000
  In1 In 0.41636 0.58364 0.24994 1.00000
  In2 In 0.91579 0.08421 0.74971 1.00000
  In3 In 0.25052 0.74948 0.75007 1.00000
  In4 In 0.74948 0.25052 0.24993 1.00000
  In5 In 0.08421 0.91579 0.25029 1.00000
  In6 In 0.58364 0.41636 0.75006 1.00000
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