Navigation

HEAS Data Platform · Materials Science Database

AlCrNi(P2O7)2

Alexandria ALEX

Alex-ID: agm011037752 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
AlCrNi(P2O7)2
Alex-ID
agm011037752
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
258.04
ų
Cell a
4.8322
Å
Cell b
6.9064
Å
Cell c
8.1189
Å
α angle
89.89
°
β angle
90.62
°
γ angle
107.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCrNi(P2O7)2
Al
1.00 · 4.8%
Cr
1.00 · 4.8%
Ni
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-2.5924
eV/atom
Corrected total energy
-164.6485
eV
Raw total energy
-150.6395
eV

Electronic Structure

Indirect band gap
2.6536
eV
Direct band gap
2.6770
eV
DOS at Fermi level
0.0000
Total magnetisation
4.9834
μB

Additional Information

Prototype ID

ABCD4E14_13_spg1

Decomposition

Ni2P2O7 CrPO4 Cr(PO3)3 AlPO4

Computed at

2024-04-08 11:57:38

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: agm011037752).

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 agm011037752
data_agm011037752
_cell_length_a     4.83221
_cell_length_b     6.90640
_cell_length_c     8.11895
_cell_angle_alpha  89.88710
_cell_angle_beta   90.61524
_cell_angle_gamma  107.75099
_cell_volume       258.03969
_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
  Al1 Al 0.77399 0.25194 0.98969 1.00000
  Cr1 Cr 0.20851 0.71908 0.51204 1.00000
  Ni1 Ni 0.15950 0.67068 0.13130 1.00000
  P1 P 0.39016 0.50605 0.81949 1.00000
  P2 P 0.22481 0.08586 0.21294 1.00000
  P3 P 0.78216 0.90479 0.72714 1.00000
  P4 P 0.60229 0.47022 0.32461 1.00000
  O1 O 0.05608 0.84787 0.68960 1.00000
  O2 O 0.12068 0.87688 0.30131 1.00000
  O3 O 0.14445 0.47997 0.95091 1.00000
  O4 O 0.26903 0.49902 0.64599 1.00000
  O5 O 0.39092 0.60051 0.31399 1.00000
  O6 O 0.59508 0.90210 0.57399 1.00000
  O7 O 0.59352 0.73421 0.85953 1.00000
  O8 O 0.40978 0.23851 0.35203 1.00000
  O9 O 0.42808 0.06446 0.07500 1.00000
  O10 O 0.56290 0.36063 0.84614 1.00000
  O11 O 0.75125 0.47534 0.15455 1.00000
  O12 O 0.81344 0.52611 0.46546 1.00000
  O13 O 0.85768 0.09709 0.82939 1.00000
  O14 O 0.97687 0.16077 0.15833 1.00000
Get direct link