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Na2CrNi(P2O7)2

Alexandria ALEX

Alex-ID: agm011229028 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Na2CrNi(P2O7)2
Alex-ID
agm011229028
Elements
5
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
274.47
ų
Cell a
4.8890
Å
Cell b
7.1615
Å
Cell c
8.1973
Å
α angle
90.56
°
β angle
89.54
°
γ angle
106.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CrNi(P2O7)2
Na
2.00 · 9.1%
Cr
1.00 · 4.5%
Ni
1.00 · 4.5%
P
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
1.1886
eV/atom
Formation energy
-2.4415
eV/atom
Corrected total energy
-162.8128
eV
Raw total energy
-148.8038
eV

Electronic Structure

Indirect band gap
0.0066
eV
Direct band gap
0.0644
eV
DOS at Fermi level
6.7958
Total magnetisation
3.9352
μB

Additional Information

Prototype ID

ABC2D4E14_7_spg1

Decomposition

Na2CrNi(P2O7)2

Computed at

2025-01-08 10:59:35

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: agm011229028).

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 agm011229028
data_agm011229028
_cell_length_a     4.88904
_cell_length_b     7.16151
_cell_length_c     8.19732
_cell_angle_alpha  90.56468
_cell_angle_beta   89.53795
_cell_angle_gamma  106.99065
_cell_volume       274.46696
_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 0.79490 0.26342 0.07883 1.00000
  Na2 Na 0.21953 0.73939 0.58539 1.00000
  Cr1 Cr 0.77785 0.26859 0.50483 1.00000
  Ni1 Ni 0.22473 0.73351 0.00312 1.00000
  P1 P 0.61459 0.50621 0.80922 1.00000
  P2 P 0.76835 0.88395 0.24265 1.00000
  P3 P 0.22196 0.11646 0.73536 1.00000
  P4 P 0.38544 0.49012 0.30800 1.00000
  O1 O 0.95543 0.17630 0.69258 1.00000
  O2 O 0.83770 0.06945 0.34976 1.00000
  O3 O 0.84192 0.54437 0.93951 1.00000
  O4 O 0.74005 0.49370 0.63622 1.00000
  O5 O 0.59370 0.36590 0.31698 1.00000
  O6 O 0.40037 0.10088 0.58086 1.00000
  O7 O 0.42018 0.28381 0.85301 1.00000
  O8 O 0.56099 0.71613 0.35778 1.00000
  O9 O 0.60312 0.91559 0.09297 1.00000
  O10 O 0.42685 0.64099 0.80810 1.00000
  O11 O 0.26697 0.49067 0.13807 1.00000
  O12 O 0.16071 0.44472 0.44499 1.00000
  O13 O 0.14829 0.92964 0.83148 1.00000
  O14 O 0.03636 0.82619 0.20473 1.00000
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