Navigation

HEAS Data Platform · Materials Science Database

CaNi2P2O7F2

Alexandria ALEX

Alex-ID: agm010706906 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
CaNi2P2O7F2
Alex-ID
agm010706906
Elements
5
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
340.48
ų
Cell a
4.5554
Å
Cell b
6.2748
Å
Cell c
11.9114
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNi2P2O7F2
Ca
2.00 · 7.1%
Ni
4.00 · 14.3%
P
4.00 · 14.3%
O
14.00 · 50.0%
F
4.00 · 14.3%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-2.5692
eV/atom
Corrected total energy
-195.8134
eV
Raw total energy
-177.3253
eV

Electronic Structure

Indirect band gap
4.0691
eV
Direct band gap
4.1230
eV
DOS at Fermi level
0.0000
Total magnetisation
7.9856
μB

Additional Information

Prototype ID

AB2C2D2E7_0_spg59

Decomposition

Ni2P2O7 CaF2

Computed at

2025-01-19 01:11:08

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: agm010706906).

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 agm010706906
data_agm010706906
_cell_length_a     4.55541
_cell_length_b     6.27475
_cell_length_c     11.91136
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.47522
_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 0.95254 0.00000 0.50000 1.00000
  Ca2 Ca 0.04746 0.50000 0.00000 1.00000
  Ni1 Ni 0.50000 0.25000 0.25000 1.00000
  Ni2 Ni 0.50000 0.25000 0.75000 1.00000
  Ni3 Ni 0.50000 0.75000 0.25000 1.00000
  Ni4 Ni 0.50000 0.75000 0.75000 1.00000
  P1 P 0.00992 0.00000 0.12098 1.00000
  P2 P 0.99008 0.50000 0.62098 1.00000
  P3 P 0.99008 0.50000 0.37902 1.00000
  P4 P 0.00992 0.00000 0.87902 1.00000
  O1 O 0.15227 0.50000 0.50000 1.00000
  O2 O 0.84773 0.00000 0.00000 1.00000
  O3 O 0.25400 0.50000 0.70046 1.00000
  O4 O 0.74600 0.00000 0.79954 1.00000
  O5 O 0.74600 0.00000 0.20046 1.00000
  O6 O 0.25400 0.50000 0.29954 1.00000
  O7 O 0.81095 0.70539 0.62628 1.00000
  O8 O 0.18905 0.79461 0.12628 1.00000
  O9 O 0.81095 0.29461 0.37372 1.00000
  O10 O 0.18905 0.79461 0.87372 1.00000
  O11 O 0.18905 0.20539 0.12628 1.00000
  O12 O 0.18905 0.20539 0.87372 1.00000
  O13 O 0.81095 0.29461 0.62628 1.00000
  O14 O 0.81095 0.70539 0.37372 1.00000
  F1 F 0.66826 0.50000 0.14178 1.00000
  F2 F 0.66826 0.50000 0.85822 1.00000
  F3 F 0.33174 0.00000 0.35822 1.00000
  F4 F 0.33174 0.00000 0.64178 1.00000
Get direct link