NaCr2(P2O7)2

Alexandria ALEX

Alex-ID: agm011022014 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NaCr2(P2O7)2

Alex-ID

agm011022014

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

267.87

Å³

Cell a

4.8545

Cell b

7.0900

Cell c

8.1092

α angle

90.30

β angle

89.86

γ angle

106.31

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaCr2(P2O7)2

1.00 · 4.8%

2.00 · 9.5%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0201

eV/atom

Formation energy

-2.5538

eV/atom

Corrected total energy

-165.2504

Raw total energy

-151.3923

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0378

DOS at Fermi level

5.1362

Total magnetisation

4.9914

μB

Additional Information

Prototype ID

AB2C4D14_50_spg1

Decomposition

NaO8 NaCrP2O7 CrPO4 Cr(PO3)3

Computed at

2024-04-08 17:04:15

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: agm011022014).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011022014
data_agm011022014
_cell_length_a     4.85451
_cell_length_b     7.09004
_cell_length_c     8.10921
_cell_angle_alpha  90.30111
_cell_angle_beta   89.85825
_cell_angle_gamma  106.30910
_cell_volume       267.87337
_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 0.76336 0.25432 0.57665 1.00000
  Cr1 Cr 0.19741 0.72802 0.49686 1.00000
  Cr2 Cr 0.75198 0.26344 0.00019 1.00000
  P1 P 0.35838 0.49378 0.81012 1.00000
  P2 P 0.20532 0.10784 0.23410 1.00000
  P3 P 0.74006 0.87768 0.73844 1.00000
  P4 P 0.58859 0.50148 0.30180 1.00000
  O1 O 0.00097 0.81455 0.68579 1.00000
  O2 O 0.13088 0.92860 0.34325 1.00000
  O3 O 0.12472 0.44061 0.94042 1.00000
  O4 O 0.24102 0.50102 0.63484 1.00000
  O5 O 0.40370 0.64149 0.31495 1.00000
  O6 O 0.55920 0.90245 0.58652 1.00000
  O7 O 0.54318 0.71419 0.85789 1.00000
  O8 O 0.40026 0.28002 0.35486 1.00000
  O9 O 0.38668 0.09401 0.08060 1.00000
  O10 O 0.55690 0.35857 0.81118 1.00000
  O11 O 0.69272 0.48647 0.12655 1.00000
  O12 O 0.82919 0.54056 0.43052 1.00000
  O13 O 0.82377 0.06899 0.83619 1.00000
  O14 O 0.93788 0.16843 0.18839 1.00000

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