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CaYCrRhO6

Alexandria ALEX

Alex-ID: agm011331202 · 空间群: Pc (#7)

基础信息

化学式
CaYCrRhO6
Alex-ID
agm011331202
元素数
5
位点数
20
空间群
Pc (#7)
晶系
monoclinic
体积
231.61
ų
晶胞参数 a
5.6334
Å
晶胞参数 b
5.3465
Å
晶胞参数 c
9.3401
Å
α 角
55.42
°
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
CaYCrRhO6
Ca
2.00 · 10.0%
Y
2.00 · 10.0%
Cr
2.00 · 10.0%
Rh
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0313
eV/atom
形成能
-2.6160
eV/atom
校正后总能量
-162.6989
eV
原始总能量
-150.2455
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
11.5541
总磁矩
3.9003
μB

其他信息

原型 ID

ABCDE6_4_spg7

分解产物

Y2Rh2O7 CaCr2O4 CaRhO3 Y2O3

计算时间

2024-04-23 10:01:46.393641

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: agm011331202).

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 agm011331202
data_agm011331202
_cell_length_a     5.63342
_cell_length_b     5.34649
_cell_length_c     9.34012
_cell_angle_alpha  55.41876
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.61309
_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 0.18876 0.76554 0.75002 1.00000
  Ca2 Ca 0.81124 0.76554 0.25002 1.00000
  Y1 Y 0.68025 0.22877 0.74995 1.00000
  Y2 Y 0.31975 0.22877 0.24995 1.00000
  Cr1 Cr 0.24609 0.49974 0.49995 1.00000
  Cr2 Cr 0.75391 0.49974 0.99995 1.00000
  Rh1 Rh 0.75309 0.99990 0.49999 1.00000
  Rh2 Rh 0.24691 0.99990 0.99999 1.00000
  O1 O 0.21479 0.63446 0.25117 1.00000
  O2 O 0.78521 0.63446 0.75117 1.00000
  O3 O 0.94124 0.86566 0.94525 1.00000
  O4 O 0.05876 0.86566 0.44525 1.00000
  O5 O 0.94604 0.25604 0.55630 1.00000
  O6 O 0.05396 0.25604 0.05630 1.00000
  O7 O 0.45600 0.75302 0.94469 1.00000
  O8 O 0.54400 0.75302 0.44469 1.00000
  O9 O 0.45171 0.14512 0.55348 1.00000
  O10 O 0.54829 0.14512 0.05348 1.00000
  O11 O 0.70939 0.35178 0.24917 1.00000
  O12 O 0.29061 0.35178 0.74917 1.00000
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