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SrY(CO3)2

Alexandria ALEX

Alex-ID: agm004944487 · 空间群: C2/c (#15)

基础信息

化学式
SrY(CO3)2
Alex-ID
agm004944487
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
253.05
ų
晶胞参数 a
6.3422
Å
晶胞参数 b
6.3422
Å
晶胞参数 c
6.8251
Å
α 角
103.02
°
β 角
103.02
°
γ 角
100.14
°

组成

元素组成(原子分数)
组成信息
化学式
SrY(CO3)2
Sr
2.00 · 10.0%
Y
2.00 · 10.0%
C
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.2488
eV/atom
形成能
-2.5298
eV/atom
校正后总能量
-163.2950
eV
原始总能量
-154.8675
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0051
eV
费米能级态密度
3.5292
总磁矩
1.9814
μB

其他信息

原型 ID

ABC2D6_577_spg15

分解产物

Y2CO5 SrCO3 C CO2

计算时间

2022-07-21 21:16:36.199707

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: agm004944487).

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 agm004944487
data_agm004944487
_cell_length_a     6.34224
_cell_length_b     6.34224
_cell_length_c     6.82509
_cell_angle_alpha  103.02231
_cell_angle_beta   103.02231
_cell_angle_gamma  100.13661
_cell_volume       253.04752
_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
  Sr1 Sr 0.14329 0.85671 0.25000 1.00000
  Sr2 Sr 0.85671 0.14329 0.75000 1.00000
  Y1 Y 0.59021 0.40979 0.25000 1.00000
  Y2 Y 0.40979 0.59021 0.75000 1.00000
  C1 C 0.35714 0.12426 0.74103 1.00000
  C2 C 0.87574 0.64286 0.75897 1.00000
  C3 C 0.64286 0.87574 0.25897 1.00000
  C4 C 0.12426 0.35714 0.24103 1.00000
  O1 O 0.92693 0.39527 0.17733 1.00000
  O2 O 0.60473 0.07307 0.32267 1.00000
  O3 O 0.07307 0.60473 0.82267 1.00000
  O4 O 0.39527 0.92693 0.67733 1.00000
  O5 O 0.19539 0.21038 0.11483 1.00000
  O6 O 0.78962 0.80461 0.38517 1.00000
  O7 O 0.80461 0.78962 0.88517 1.00000
  O8 O 0.21038 0.19539 0.61483 1.00000
  O9 O 0.28556 0.51922 0.38651 1.00000
  O10 O 0.48078 0.71444 0.11349 1.00000
  O11 O 0.71444 0.48078 0.61349 1.00000
  O12 O 0.51922 0.28556 0.88651 1.00000
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