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Er4ZrSc

Alexandria ALEX

Alex-ID: agm003751908 · 空间群: C2/c (#15)

基础信息

化学式
Er4ZrSc
Alex-ID
agm003751908
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
348.64
ų
晶胞参数 a
6.0919
Å
晶胞参数 b
8.6948
Å
晶胞参数 c
8.2699
Å
α 角
113.19
°
β 角
100.38
°
γ 角
110.98
°

组成

元素组成(原子分数)
组成信息
化学式
Er4ZrSc
Er
8.00 · 66.7%
Zr
2.00 · 16.7%
Sc
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1654
eV/atom
形成能
0.1565
eV/atom
校正后总能量
-64.3839
eV
原始总能量
-64.3839
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0141
eV
费米能级态密度
21.5634
总磁矩
0.0008
μB

其他信息

原型 ID

ABC4_1218_spg15

分解产物

ZrSc2 Zr3Sc Er

计算时间

2022-04-19 01:14:59.155249

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: agm003751908).

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 agm003751908
data_agm003751908
_cell_length_a     6.09189
_cell_length_b     8.69478
_cell_length_c     8.26989
_cell_angle_alpha  113.19315
_cell_angle_beta   100.37687
_cell_angle_gamma  110.97728
_cell_volume       348.64459
_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
  Er1 Er 0.05516 0.19072 0.78622 1.00000
  Er2 Er 0.76007 0.71438 0.61956 1.00000
  Er3 Er 0.23106 0.59549 0.78622 1.00000
  Er4 Er 0.35949 0.90518 0.61956 1.00000
  Er5 Er 0.64051 0.09482 0.38044 1.00000
  Er6 Er 0.76894 0.40451 0.21378 1.00000
  Er7 Er 0.23993 0.28562 0.38044 1.00000
  Er8 Er 0.94484 0.80928 0.21378 1.00000
  Zr1 Zr 0.24922 0.99922 0.99843 1.00000
  Zr2 Zr 0.75078 0.00078 0.00157 1.00000
  Sc1 Sc 0.34801 0.59801 0.19601 1.00000
  Sc2 Sc 0.65199 0.40199 0.80399 1.00000
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