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ZrScCu

Alexandria ALEX

Alex-ID: agm005692307 · 空间群: Cmcm (#63)

基础信息

化学式
ZrScCu
Alex-ID
agm005692307
元素数
3
位点数
6
空间群
Cmcm (#63)
晶系
orthorhombic
体积
118.06
ų
晶胞参数 a
3.2647
Å
晶胞参数 b
4.3865
Å
晶胞参数 c
8.4044
Å
α 角
90.00
°
β 角
101.20
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ZrScCu
Zr
2.00 · 33.3%
Sc
2.00 · 33.3%
Cu
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0664
eV/atom
形成能
-0.0992
eV/atom
校正后总能量
-38.6744
eV
原始总能量
-38.6744
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0677
eV
费米能级态密度
7.3590
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_56_spg63

分解产物

Zr5Sc ScCu Zr2Cu

计算时间

2023-06-18 09:18:21.825799

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: agm005692307).

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 agm005692307
data_agm005692307
_cell_length_a     3.26468
_cell_length_b     4.38653
_cell_length_c     8.40438
_cell_angle_alpha  90.00000
_cell_angle_beta   101.19943
_cell_angle_gamma  90.00000
_cell_volume       118.06390
_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 0.79095 0.75000 0.58190 1.00000
  Zr2 Zr 0.20905 0.25000 0.41810 1.00000
  Sc1 Sc 0.59508 0.75000 0.19015 1.00000
  Sc2 Sc 0.40492 0.25000 0.80985 1.00000
  Cu1 Cu 0.95918 0.75000 0.91836 1.00000
  Cu2 Cu 0.04082 0.25000 0.08164 1.00000
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