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SmY3Cr4O12

Alexandria ALEX

Alex-ID: agm011675396 · 空间群: Pm (#6)

基础信息

化学式
SmY3Cr4O12
Alex-ID
agm011675396
元素数
4
位点数
20
空间群
Pm (#6)
晶系
monoclinic
体积
230.99
ų
晶胞参数 a
7.6931
Å
晶胞参数 b
5.3394
Å
晶胞参数 c
5.6235
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SmY3Cr4O12
Sm
1.00 · 5.0%
Y
3.00 · 15.0%
Cr
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0015
eV/atom
形成能
-3.1808
eV/atom
校正后总能量
-185.7202
eV
原始总能量
-169.2408
eV

电子结构

间接带隙
2.4598
eV
直接带隙
2.4915
eV
费米能级态密度
0.0000
总磁矩
12.0000
μB

其他信息

原型 ID

AB3C4D12_98_spg2

分解产物

YCrO3 SmCrO3

计算时间

2024-04-08 00:48:06

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: agm011675396).

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 agm011675396
data_agm011675396
_cell_length_a     7.69313
_cell_length_b     5.33941
_cell_length_c     5.62349
_cell_angle_alpha  90.00149
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.99483
_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
  Sm1 Sm 0.50000 0.51668 0.56329 1.00000
  Y1 Y 0.50000 0.98060 0.06611 1.00000
  Y2 Y 0.00000 0.48148 0.43210 1.00000
  Y3 Y 0.00000 0.01840 0.93409 1.00000
  Cr1 Cr 0.75163 0.99941 0.49981 1.00000
  Cr2 Cr 0.24874 0.50056 0.99952 1.00000
  Cr3 Cr 0.24837 0.99941 0.49981 1.00000
  Cr4 Cr 0.75126 0.50056 0.99952 1.00000
  O1 O 0.80880 0.19551 0.19885 1.00000
  O2 O 0.19232 0.30655 0.69714 1.00000
  O3 O 0.30539 0.80839 0.80412 1.00000
  O4 O 0.69690 0.69663 0.29859 1.00000
  O5 O 0.69461 0.80839 0.80412 1.00000
  O6 O 0.30310 0.69663 0.29859 1.00000
  O7 O 0.19120 0.19551 0.19885 1.00000
  O8 O 0.80768 0.30655 0.69714 1.00000
  O9 O 0.50000 0.38864 0.96745 1.00000
  O10 O 0.50000 0.10037 0.45958 1.00000
  O11 O 0.00000 0.61182 0.03940 1.00000
  O12 O 0.00000 0.88790 0.54191 1.00000
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