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CdFeCo(P2O7)2

Alexandria ALEX

Alex-ID: agm011017252 · 空间群: P1 (#1)

基础信息

化学式
CdFeCo(P2O7)2
Alex-ID
agm011017252
元素数
5
位点数
21
空间群
P1 (#1)
晶系
triclinic
体积
262.20
ų
晶胞参数 a
4.8486
Å
晶胞参数 b
7.0009
Å
晶胞参数 c
8.1029
Å
α 角
88.67
°
β 角
88.40
°
γ 角
72.51
°

组成

元素组成(原子分数)
组成信息
化学式
CdFeCo(P2O7)2
Cd
1.00 · 4.8%
Fe
1.00 · 4.8%
Co
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

能量与稳定性

凸包上方能量
0.1091
eV/atom
形成能
-2.2413
eV/atom
校正后总能量
-154.6312
eV
原始总能量
-140.1922
eV

电子结构

间接带隙
0.9890
eV
直接带隙
1.0596
eV
费米能级态密度
-0.0466
总磁矩
2.9359
μB

其他信息

原型 ID

ABCD4E14_10_spg1

分解产物

Cd5Fe2(P2O7)4 Fe(PO3)3 Co3(PO4)2 FePO6 Cd2P2O7

计算时间

2024-04-14 07:30:36

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: agm011017252).

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 agm011017252
data_agm011017252
_cell_length_a     4.84856
_cell_length_b     7.00090
_cell_length_c     8.10290
_cell_angle_alpha  88.66563
_cell_angle_beta   88.39953
_cell_angle_gamma  72.51213
_cell_volume       262.19988
_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
  Cd1 Cd 0.21662 0.27651 0.91481 1.00000
  Fe1 Fe 0.20934 0.27833 0.48614 1.00000
  Co1 Co 0.76864 0.74525 0.00007 1.00000
  P1 P 0.38228 0.52024 0.18949 1.00000
  P2 P 0.21770 0.89938 0.77016 1.00000
  P3 P 0.75614 0.11185 0.25612 1.00000
  P4 P 0.62719 0.51309 0.69011 1.00000
  O1 O 0.01080 0.18326 0.29898 1.00000
  O2 O 0.13300 0.10017 0.67447 1.00000
  O3 O 0.14285 0.55861 0.05796 1.00000
  O4 O 0.28227 0.50563 0.36705 1.00000
  O5 O 0.43953 0.37160 0.69320 1.00000
  O6 O 0.56285 0.09163 0.40580 1.00000
  O7 O 0.55753 0.28948 0.13153 1.00000
  O8 O 0.42691 0.73804 0.65122 1.00000
  O9 O 0.39494 0.92774 0.92206 1.00000
  O10 O 0.57651 0.65449 0.17833 1.00000
  O11 O 0.74875 0.51645 0.86640 1.00000
  O12 O 0.85472 0.47569 0.55344 1.00000
  O13 O 0.85302 0.93190 0.14466 1.00000
  O14 O 0.94956 0.83857 0.81459 1.00000
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