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CdNiP2O7

Alexandria ALEX

Alex-ID: agm013207431 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CdNiP2O7
Alex-ID
agm013207431
Elements
4
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
257.05
ų
Cell a
6.3891
Å
Cell b
6.5704
Å
Cell c
6.7109
Å
α angle
67.74
°
β angle
82.95
°
γ angle
81.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdNiP2O7
Cd
2.00 · 9.1%
Ni
2.00 · 9.1%
P
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2358
eV/atom
Corrected total energy
-153.6570
eV
Raw total energy
-139.4969
eV

Electronic Structure

Indirect band gap
3.1879
eV
Direct band gap
3.2104
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9642
μB

Additional Information

Prototype ID

ABC2D7_8_spg2

Decomposition

CdNiP2O7

Computed at

2024-09-23 04:15:47.330925

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: agm013207431).

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 agm013207431
data_agm013207431
_cell_length_a     6.38906
_cell_length_b     6.57040
_cell_length_c     6.71089
_cell_angle_alpha  67.73917
_cell_angle_beta   82.95467
_cell_angle_gamma  81.27848
_cell_volume       257.04757
_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 0.91679 0.27348 0.23929 1.00000
  Cd2 Cd 0.08321 0.72652 0.76071 1.00000
  Ni1 Ni 0.35628 0.90136 0.22146 1.00000
  Ni2 Ni 0.64372 0.09864 0.77854 1.00000
  P1 P 0.14199 0.21216 0.76346 1.00000
  P2 P 0.85801 0.78784 0.23654 1.00000
  P3 P 0.60355 0.64271 0.66194 1.00000
  P4 P 0.39645 0.35729 0.33806 1.00000
  O1 O 0.76425 0.61981 0.45939 1.00000
  O2 O 0.23575 0.38019 0.54061 1.00000
  O3 O 0.97756 0.09326 0.70902 1.00000
  O4 O 0.02244 0.90674 0.29098 1.00000
  O5 O 0.60763 0.23333 0.44041 1.00000
  O6 O 0.39237 0.76667 0.55959 1.00000
  O7 O 0.41279 0.59414 0.18956 1.00000
  O8 O 0.58721 0.40586 0.81044 1.00000
  O9 O 0.96415 0.63585 0.12022 1.00000
  O10 O 0.03585 0.36415 0.87978 1.00000
  O11 O 0.67439 0.95497 0.12072 1.00000
  O12 O 0.32561 0.04503 0.87928 1.00000
  O13 O 0.28969 0.21439 0.25393 1.00000
  O14 O 0.71031 0.78561 0.74607 1.00000
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