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Ca2CeDyCu3(PbO5)2

Alexandria ALEX

Alex-ID: agm010307980 · 空间群: Cm (#8)

基础信息

化学式
Ca2CeDyCu3(PbO5)2
Alex-ID
agm010307980
元素数
6
位点数
19
空间群
Cm (#8)
晶系
monoclinic
体积
268.77
ų
晶胞参数 a
18.4070
Å
晶胞参数 b
18.4070
Å
晶胞参数 c
3.8614
Å
α 角
83.52
°
β 角
83.52
°
γ 角
11.93
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2CeDyCu3(PbO5)2
Ca
2.00 · 10.5%
Ce
1.00 · 5.3%
Dy
1.00 · 5.3%
Cu
3.00 · 15.8%
Pb
2.00 · 10.5%
O
10.00 · 52.6%

能量与稳定性

凸包上方能量
0.0694
eV/atom
形成能
-2.3364
eV/atom
校正后总能量
-128.4116
eV
原始总能量
-121.3887
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
2.9739
总磁矩
-0.1248
μB

其他信息

原型 ID

ABC2D2E3F10_3_spg1

分解产物

CeO2 CaCu3O4 CaO Dy2O3 Cu PbO

计算时间

2024-07-19 10:54:53.563068

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: agm010307980).

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 agm010307980
data_agm010307980
_cell_length_a     18.40703
_cell_length_b     18.40703
_cell_length_c     3.86137
_cell_angle_alpha  83.51799
_cell_angle_beta   83.51799
_cell_angle_gamma  11.93308
_cell_volume       268.76910
_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
  Ca1 Ca 0.12002 0.12002 0.84319 1.00000
  Ca2 Ca 0.88134 0.88134 0.15729 1.00000
  Ce1 Ce 0.78426 0.78426 0.21011 1.00000
  Dy1 Dy 0.21432 0.21432 0.78623 1.00000
  Cu1 Cu 0.66561 0.66561 0.33346 1.00000
  Cu2 Cu 0.33446 0.33446 0.66280 1.00000
  Cu3 Cu 0.99969 0.99969 0.00318 1.00000
  Pb1 Pb 0.54738 0.54738 0.46234 1.00000
  Pb2 Pb 0.45268 0.45268 0.54454 1.00000
  O1 O 0.17069 0.17069 0.32914 1.00000
  O2 O 0.32684 0.32684 0.16759 1.00000
  O3 O 0.82905 0.82905 0.66552 1.00000
  O4 O 0.67275 0.67275 0.82906 1.00000
  O5 O 0.24943 0.24943 0.24761 1.00000
  O6 O 0.75116 0.75116 0.74577 1.00000
  O7 O 0.60548 0.60548 0.50467 1.00000
  O8 O 0.39396 0.39396 0.49920 1.00000
  O9 O 0.05033 0.05033 0.05046 1.00000
  O10 O 0.94876 0.94876 0.95782 1.00000
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