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Y4ScAg

Alexandria ALEX

Alex-ID: agm003752829 · 空间群: C2/c (#15)

基础信息

化学式
Y4ScAg
Alex-ID
agm003752829
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
349.11
ų
晶胞参数 a
5.9307
Å
晶胞参数 b
8.9804
Å
晶胞参数 c
8.2796
Å
α 角
114.73
°
β 角
99.81
°
γ 角
110.25
°

组成

元素组成(原子分数)
组成信息
化学式
Y4ScAg
Y
8.00 · 66.7%
Sc
2.00 · 16.7%
Ag
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1209
eV/atom
形成能
0.0110
eV/atom
校正后总能量
-69.9378
eV
原始总能量
-69.9378
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0302
eV
费米能级态密度
19.1426
总磁矩
0.0002
μB

其他信息

原型 ID

ABC4_1218_spg15

分解产物

Y Sc YAg

计算时间

2022-04-19 01:03:13.734449

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: agm003752829).

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 agm003752829
data_agm003752829
_cell_length_a     5.93071
_cell_length_b     8.98040
_cell_length_c     8.27961
_cell_angle_alpha  114.72943
_cell_angle_beta   99.81160
_cell_angle_gamma  110.25405
_cell_volume       349.10957
_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
  Y1 Y 0.05136 0.20166 0.82115 1.00000
  Y2 Y 0.76541 0.70248 0.62306 1.00000
  Y3 Y 0.26980 0.61950 0.82115 1.00000
  Y4 Y 0.35766 0.92058 0.62306 1.00000
  Y5 Y 0.64234 0.07942 0.37694 1.00000
  Y6 Y 0.73020 0.38050 0.17885 1.00000
  Y7 Y 0.23459 0.29752 0.37694 1.00000
  Y8 Y 0.94864 0.79834 0.17885 1.00000
  Sc1 Sc 0.36384 0.61384 0.22768 1.00000
  Sc2 Sc 0.63616 0.38616 0.77232 1.00000
  Ag1 Ag 0.25013 0.00013 0.00027 1.00000
  Ag2 Ag 0.74987 0.99987 0.99973 1.00000
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