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Y2CuAuO5

Alexandria ALEX

Alex-ID: agm005150143 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Y2CuAuO5
Alex-ID
agm005150143
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
247.12
ų
晶胞参数 a
3.4442
Å
晶胞参数 b
6.5832
Å
晶胞参数 c
11.2921
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.16
°

组成

元素组成(原子分数)
组成信息
化学式
Y2CuAuO5
Y
4.00 · 22.2%
Cu
2.00 · 11.1%
Au
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.3472
eV/atom
形成能
-2.1856
eV/atom
校正后总能量
-129.6497
eV
原始总能量
-122.6268
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0533
eV
费米能级态密度
7.0100
总磁矩
0.1446
μB

其他信息

原型 ID

ABC2D5_216_spg36

分解产物

Y3AuO6 Y(CuO2)2 Au

计算时间

2023-01-17 13:01:42.362584

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: agm005150143).

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 agm005150143
data_agm005150143
_cell_length_a     3.44424
_cell_length_b     6.58320
_cell_length_c     11.29211
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.16461
_cell_volume       247.12304
_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 0.81399 0.62798 0.76508 1.00000
  Y2 Y 0.07162 0.14324 0.69228 1.00000
  Y3 Y 0.18601 0.37202 0.26508 1.00000
  Y4 Y 0.92838 0.85676 0.19228 1.00000
  Cu1 Cu 0.75273 0.50546 0.52889 1.00000
  Cu2 Cu 0.24727 0.49454 0.02889 1.00000
  Au1 Au 0.52553 0.05106 0.94315 1.00000
  Au2 Au 0.47447 0.94894 0.44315 1.00000
  O1 O 0.39679 0.79357 0.05229 1.00000
  O2 O 0.64285 0.28570 0.81996 1.00000
  O3 O 0.44243 0.88485 0.77930 1.00000
  O4 O 0.24455 0.48910 0.67271 1.00000
  O5 O 0.90190 0.80379 0.57031 1.00000
  O6 O 0.60321 0.20643 0.55229 1.00000
  O7 O 0.35715 0.71430 0.31996 1.00000
  O8 O 0.55757 0.11515 0.27930 1.00000
  O9 O 0.75545 0.51090 0.17271 1.00000
  O10 O 0.09810 0.19621 0.07031 1.00000
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