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Ca2MnSbO6

Alexandria ALEX

Alex-ID: agm002364708 · 空间群: C2/m (#12)

基础信息

化学式
Ca2MnSbO6
Alex-ID
agm002364708
元素数
4
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
123.39
ų
晶胞参数 a
5.4820
Å
晶胞参数 b
5.6072
Å
晶胞参数 c
5.7010
Å
α 角
57.68
°
β 角
61.30
°
γ 角
60.77
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2MnSbO6
Sb
1.00 · 10.0%
Ca
2.00 · 20.0%
Mn
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0200
eV/atom
形成能
-2.5935
eV/atom
校正后总能量
-72.9801
eV
原始总能量
-67.0855
eV

电子结构

间接带隙
1.1601
eV
直接带隙
1.3153
eV
费米能级态密度
-0.0005
总磁矩
3.9992
μB

其他信息

原型 ID

ABC2D6_1_spg225

分解产物

CaMn2O4 Ca2Sb2O7 CaO

计算时间

2019-02-15 19:37:49

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: agm002364708).

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 agm002364708
data_agm002364708
_cell_length_a     5.48205
_cell_length_b     5.60717
_cell_length_c     5.70099
_cell_angle_alpha  57.68114
_cell_angle_beta   61.29801
_cell_angle_gamma  60.76662
_cell_volume       123.39388
_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
  Sb1 Sb 0.50000 0.50000 0.50002 1.00000
  Ca1 Ca 0.74736 0.72865 0.77635 1.00000
  Ca2 Ca 0.25264 0.27135 0.22364 1.00000
  Mn1 Mn 0.99999 0.00003 0.99998 1.00000
  O1 O 0.30594 0.69515 0.18719 1.00000
  O2 O 0.26885 0.83253 0.63039 1.00000
  O3 O 0.18709 0.30613 0.81162 1.00000
  O4 O 0.81291 0.69386 0.18839 1.00000
  O5 O 0.73115 0.16747 0.36960 1.00000
  O6 O 0.69407 0.30484 0.81282 1.00000
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