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CaNdCdRuO6

Alexandria ALEX

Alex-ID: agm011506871 · 空间群: Pc (#7)

基础信息

化学式
CaNdCdRuO6
Alex-ID
agm011506871
元素数
5
位点数
20
空间群
Pc (#7)
晶系
monoclinic
体积
266.06
ų
晶胞参数 a
5.9285
Å
晶胞参数 b
5.5733
Å
晶胞参数 c
9.7611
Å
α 角
55.58
°
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
CaNdCdRuO6
Ca
2.00 · 10.0%
Nd
2.00 · 10.0%
Cd
2.00 · 10.0%
Ru
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0064
eV/atom
形成能
-2.4249
eV/atom
校正后总能量
-141.9432
eV
原始总能量
-133.5157
eV

电子结构

间接带隙
0.3494
eV
直接带隙
0.3494
eV
费米能级态密度
-0.1335
总磁矩
6.0016
μB

其他信息

原型 ID

ABCDE6_4_spg7

分解产物

Ca3RuO6 Ca2Ru2O7 Nd5(RuO6)2 CdO

计算时间

2024-04-23 11:02:45.483298

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: agm011506871).

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 agm011506871
data_agm011506871
_cell_length_a     5.92850
_cell_length_b     5.57325
_cell_length_c     9.76110
_cell_angle_alpha  55.58384
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.06176
_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 0.81328 0.72796 0.75452 1.00000
  Ca2 Ca 0.18672 0.72796 0.25452 1.00000
  Nd1 Nd 0.68190 0.27461 0.24623 1.00000
  Nd2 Nd 0.31810 0.27461 0.74623 1.00000
  Cd1 Cd 0.24320 0.50060 0.00055 1.00000
  Cd2 Cd 0.75680 0.50060 0.50055 1.00000
  Ru1 Ru 0.24816 0.00109 0.49926 1.00000
  Ru2 Ru 0.75184 0.00109 0.99926 1.00000
  O1 O 0.96725 0.23729 0.42815 1.00000
  O2 O 0.03275 0.23729 0.92815 1.00000
  O3 O 0.52861 0.75828 0.57132 1.00000
  O4 O 0.47139 0.75828 0.07132 1.00000
  O5 O 0.07627 0.65413 0.55359 1.00000
  O6 O 0.92373 0.65413 0.05359 1.00000
  O7 O 0.42816 0.34300 0.44685 1.00000
  O8 O 0.57184 0.34300 0.94685 1.00000
  O9 O 0.19416 0.89292 0.72949 1.00000
  O10 O 0.80584 0.89292 0.22949 1.00000
  O11 O 0.30261 0.11011 0.27005 1.00000
  O12 O 0.69739 0.11011 0.77005 1.00000
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