Navigation

HEAS Data Platform · Materials Science Database

NaAlCr(P2O7)2

Alexandria ALEX

Alex-ID: agm011024096 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
NaAlCr(P2O7)2
Alex-ID
agm011024096
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
261.88
ų
Cell a
4.8184
Å
Cell b
7.0003
Å
Cell c
8.0573
Å
α angle
89.60
°
β angle
89.77
°
γ angle
74.50
°

Composition

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

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-2.6845
eV/atom
Corrected total energy
-162.1176
eV
Raw total energy
-150.2725
eV

Electronic Structure

Indirect band gap
0.0183
eV
Direct band gap
0.0183
eV
DOS at Fermi level
4.8086
Total magnetisation
1.9445
μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

Cr(PO3)3 NaCrP2O7 AlPO4 NaPO4

Computed at

2024-04-08 16:12:55

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: agm011024096).

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 agm011024096
data_agm011024096
_cell_length_a     4.81838
_cell_length_b     7.00027
_cell_length_c     8.05731
_cell_angle_alpha  89.59863
_cell_angle_beta   89.76775
_cell_angle_gamma  74.50139
_cell_volume       261.88269
_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
  Na1 Na 0.23713 0.25757 0.41884 1.00000
  Al1 Al 0.24372 0.26317 0.00203 1.00000
  Cr1 Cr 0.80305 0.72894 0.50330 1.00000
  P1 P 0.64753 0.49069 0.18785 1.00000
  P2 P 0.78423 0.10853 0.77028 1.00000
  P3 P 0.26808 0.87803 0.25657 1.00000
  P4 P 0.40792 0.50102 0.70093 1.00000
  O1 O 0.00651 0.81290 0.31369 1.00000
  O2 O 0.87555 0.93011 0.65725 1.00000
  O3 O 0.89594 0.43855 0.06735 1.00000
  O4 O 0.74912 0.50188 0.36841 1.00000
  O5 O 0.59040 0.64785 0.68597 1.00000
  O6 O 0.44962 0.90470 0.41050 1.00000
  O7 O 0.46418 0.71288 0.13815 1.00000
  O8 O 0.60043 0.28183 0.64368 1.00000
  O9 O 0.58578 0.09100 0.91410 1.00000
  O10 O 0.45008 0.35210 0.18028 1.00000
  O11 O 0.30663 0.47877 0.87533 1.00000
  O12 O 0.16572 0.54157 0.57089 1.00000
  O13 O 0.18735 0.06968 0.15781 1.00000
  O14 O 0.04487 0.17477 0.82670 1.00000
Get direct link