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CaCeMgSbO6

Alexandria ALEX

Alex-ID: agm011640320 · 空间群: Cm (#8)

基础信息

化学式
CaCeMgSbO6
Alex-ID
agm011640320
元素数
5
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
126.25
ų
晶胞参数 a
5.6356
Å
晶胞参数 b
5.6356
Å
晶胞参数 c
5.6222
Å
α 角
60.10
°
β 角
119.90
°
γ 角
120.21
°

组成

元素组成(原子分数)
组成信息
化学式
CaCeMgSbO6
Ca
1.00 · 10.0%
Ce
1.00 · 10.0%
Mg
1.00 · 10.0%
Sb
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1029
eV/atom
形成能
-2.9632
eV/atom
校正后总能量
-73.0338
eV
原始总能量
-68.8200
eV

电子结构

间接带隙
0.0353
eV
直接带隙
0.0620
eV
费米能级态密度
7.2068
总磁矩
0.9943
μB

其他信息

原型 ID

ABCDE6_16_spg8

分解产物

Ca2Sb2O7 CeO2 CaO MgO Sb

计算时间

2025-03-03 01:29:48

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: agm011640320).

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 agm011640320
data_agm011640320
_cell_length_a     5.63562
_cell_length_b     5.63562
_cell_length_c     5.62217
_cell_angle_alpha  60.10460
_cell_angle_beta   119.89540
_cell_angle_gamma  120.21464
_cell_volume       126.25418
_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 0.25063 0.74937 0.77013 1.00000
  Ce1 Ce 0.75042 0.24958 0.23440 1.00000
  Mg1 Mg 0.49877 0.50123 0.49838 1.00000
  Sb1 Sb 0.00149 0.99851 0.00143 1.00000
  O1 O 0.30416 0.19083 0.81197 1.00000
  O2 O 0.18961 0.30432 0.18610 1.00000
  O3 O 0.24187 0.75813 0.34381 1.00000
  O4 O 0.75858 0.24142 0.65672 1.00000
  O5 O 0.80917 0.69584 0.81197 1.00000
  O6 O 0.69568 0.81039 0.18610 1.00000
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