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Cr3Cd2NiO8

Alexandria ALEX

Alex-ID: agm088192554 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式
Cr3Cd2NiO8
Alex-ID
agm088192554
元素数
4
位点数
56
空间群
P4_332 (#212)
晶系
cubic
体积
668.50
ų
晶胞参数 a
8.7438
Å
晶胞参数 b
8.7438
Å
晶胞参数 c
8.7438
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
Cr3Cd2NiO8
Cr
12.00 · 21.4%
Cd
8.00 · 14.3%
Ni
4.00 · 7.1%
O
32.00 · 57.1%

能量与稳定性

凸包上方能量
0.0186
eV/atom
形成能
-1.8294
eV/atom
校正后总能量
-407.1112
eV
原始总能量
-351.8259
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
28.4675
总磁矩
40.0000
μB

其他信息

原型 ID

AB2C3D8_2_spg212

分解产物

CrCdO4 Cr2CdO4 CdO NiO

计算时间

2025-03-23 06:18:42

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: agm088192554).

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 agm088192554
data_agm088192554
_cell_length_a     8.74380
_cell_length_b     8.74380
_cell_length_c     8.74380
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       668.49903
_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
  Cr1 Cr 0.12403 0.87403 0.87500 1.00000
  Cr2 Cr 0.87597 0.37403 0.62500 1.00000
  Cr3 Cr 0.37597 0.12597 0.37500 1.00000
  Cr4 Cr 0.62403 0.62597 0.12500 1.00000
  Cr5 Cr 0.87500 0.12403 0.87403 1.00000
  Cr6 Cr 0.62500 0.87597 0.37403 1.00000
  Cr7 Cr 0.37500 0.37597 0.12597 1.00000
  Cr8 Cr 0.12500 0.62403 0.62597 1.00000
  Cr9 Cr 0.87403 0.87500 0.12403 1.00000
  Cr10 Cr 0.37403 0.62500 0.87597 1.00000
  Cr11 Cr 0.12597 0.37500 0.37597 1.00000
  Cr12 Cr 0.62597 0.12500 0.62403 1.00000
  Cd1 Cd 0.99805 0.49805 0.00195 1.00000
  Cd2 Cd 0.25195 0.24805 0.75195 1.00000
  Cd3 Cd 0.50195 0.50195 0.50195 1.00000
  Cd4 Cd 0.24805 0.75195 0.25195 1.00000
  Cd5 Cd 0.49805 0.00195 0.99805 1.00000
  Cd6 Cd 0.75195 0.25195 0.24805 1.00000
  Cd7 Cd 0.00195 0.99805 0.49805 1.00000
  Cd8 Cd 0.74805 0.74805 0.74805 1.00000
  Ni1 Ni 0.12500 0.12500 0.12500 1.00000
  Ni2 Ni 0.62500 0.37500 0.87500 1.00000
  Ni3 Ni 0.37500 0.87500 0.62500 1.00000
  Ni4 Ni 0.87500 0.62500 0.37500 1.00000
  O1 O 0.10466 0.10351 0.88953 1.00000
  O2 O 0.64649 0.35466 0.63953 1.00000
  O3 O 0.39534 0.89649 0.38953 1.00000
  O4 O 0.85351 0.64534 0.13953 1.00000
  O5 O 0.60466 0.39649 0.11047 1.00000
  O6 O 0.14649 0.14534 0.36047 1.00000
  O7 O 0.89534 0.60351 0.61047 1.00000
  O8 O 0.35351 0.85466 0.86047 1.00000
  O9 O 0.88953 0.10466 0.10351 1.00000
  O10 O 0.63953 0.64649 0.35466 1.00000
  O11 O 0.38953 0.39534 0.89649 1.00000
  O12 O 0.13953 0.85351 0.64534 1.00000
  O13 O 0.11047 0.60466 0.39649 1.00000
  O14 O 0.36047 0.14649 0.14534 1.00000
  O15 O 0.61047 0.89534 0.60351 1.00000
  O16 O 0.86047 0.35351 0.85466 1.00000
  O17 O 0.10351 0.88953 0.10466 1.00000
  O18 O 0.35466 0.63953 0.64649 1.00000
  O19 O 0.89649 0.38953 0.39534 1.00000
  O20 O 0.64534 0.13953 0.85351 1.00000
  O21 O 0.39649 0.11047 0.60466 1.00000
  O22 O 0.14534 0.36047 0.14649 1.00000
  O23 O 0.60351 0.61047 0.89534 1.00000
  O24 O 0.85466 0.86047 0.35351 1.00000
  O25 O 0.10766 0.39234 0.60766 1.00000
  O26 O 0.35766 0.35766 0.35766 1.00000
  O27 O 0.39234 0.60766 0.10766 1.00000
  O28 O 0.14234 0.64234 0.85766 1.00000
  O29 O 0.60766 0.10766 0.39234 1.00000
  O30 O 0.85766 0.14234 0.64234 1.00000
  O31 O 0.89234 0.89234 0.89234 1.00000
  O32 O 0.64234 0.85766 0.14234 1.00000
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