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ScZn11Ag

Alexandria ALEX

Alex-ID: agm005698924 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
ScZn11Ag
Alex-ID
agm005698924
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
205.35
ų
晶胞参数 a
5.2765
Å
晶胞参数 b
6.7938
Å
晶胞参数 c
6.7654
Å
α 角
81.18
°
β 角
67.05
°
γ 角
66.86
°

组成

元素组成（原子分数）
组成信息
化学式
ScZn11Ag
Sc
1.00 · 7.7%
Zn
11.00 · 84.6%
Ag
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0214
eV/atom
形成能
-0.1085
eV/atom
校正后总能量
-24.6543
eV
原始总能量
-24.6543
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1541
eV
费米能级态密度
4.6024
总磁矩
0.0000
μB

其他信息

原型 ID

ABC11_0_spg12

分解产物

Zn5Ag ScZn6

计算时间

2023-06-29 15:27:43.945425

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: agm005698924).

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 agm005698924
data_agm005698924
_cell_length_a     5.27651
_cell_length_b     6.79376
_cell_length_c     6.76542
_cell_angle_alpha  81.18470
_cell_angle_beta   67.04790
_cell_angle_gamma  66.85954
_cell_volume       205.35473
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.27964 0.21022 0.21549 1.00000
  Zn2 Zn 0.72036 0.78978 0.78451 1.00000
  Zn3 Zn 0.50487 0.78978 0.21549 1.00000
  Zn4 Zn 0.49513 0.21022 0.78451 1.00000
  Zn5 Zn 0.34672 0.65153 0.64534 1.00000
  Zn6 Zn 0.65328 0.34847 0.35466 1.00000
  Zn7 Zn 0.00794 0.34847 0.64534 1.00000
  Zn8 Zn 0.99206 0.65153 0.35466 1.00000
  Zn9 Zn 0.00000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Zn11 Zn 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
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