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HEAS Data Platform · Materials Science Database

CdNiP2O7

Alexandria ALEX

Alex-ID: agm021685565 · Space group: C2 (#5)

Basic Information

Formula
CdNiP2O7
Alex-ID
agm021685565
Elements
4
Sites
11
Space group
C2 (#5)
Crystal system
monoclinic
Volume
128.84
ų
Cell a
5.4565
Å
Cell b
5.4565
Å
Cell c
4.5611
Å
α angle
82.75
°
β angle
82.75
°
γ angle
104.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdNiP2O7
Cd
1.00 · 9.1%
Ni
1.00 · 9.1%
P
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-2.2279
eV/atom
Corrected total energy
-76.7413
eV
Raw total energy
-69.6613
eV

Electronic Structure

Indirect band gap
3.6027
eV
Direct band gap
4.0145
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9658
μB

Additional Information

Prototype ID

ABC2D7_0_spg5

Decomposition

CdNiP2O7

Computed at

2024-11-13 03:52:56.613288

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021685565).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm021685565
data_agm021685565
_cell_length_a     5.45653
_cell_length_b     5.45653
_cell_length_c     4.56111
_cell_angle_alpha  82.74856
_cell_angle_beta   82.74856
_cell_angle_gamma  104.20054
_cell_volume       128.84234
_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 0.71083 0.28917 0.00000 1.00000
  Ni1 Ni 0.32935 0.67065 0.00000 1.00000
  P1 P 0.79181 0.78421 0.41165 1.00000
  P2 P 0.21579 0.20819 0.58835 1.00000
  O1 O 0.61293 0.88139 0.21554 1.00000
  O2 O 0.11861 0.38707 0.78446 1.00000
  O3 O 0.95144 0.04856 0.50000 1.00000
  O4 O 0.96916 0.65130 0.24750 1.00000
  O5 O 0.34870 0.03084 0.75250 1.00000
  O6 O 0.64136 0.62459 0.71049 1.00000
  O7 O 0.37541 0.35864 0.28951 1.00000
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