Na2CrFe(P2O7)2

Alexandria ALEX

Alex-ID: agm011229539 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na2CrFe(P2O7)2

Alex-ID

agm011229539

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

821.42

Å³

Cell a

7.1469

Cell b

9.5352

Cell c

12.7519

α angle

99.15

β angle

102.80

γ angle

98.49

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2CrFe(P2O7)2

6.00 · 9.1%

3.00 · 4.5%

12.00 · 18.2%

42.00 · 63.6%

Energy & Stability

Energy above hull

0.8971

eV/atom

Formation energy

-2.5995

eV/atom

Corrected total energy

-506.9048

Raw total energy

-463.1706

Electronic Structure

Indirect band gap

2.5575

Direct band gap

2.5743

DOS at Fermi level

0.0000

Total magnetisation

-17.8372

μB

Additional Information

Prototype ID

ABC2D4E14_14_spg1

Decomposition

Na2CrFe(PO4)2 O2 P2O5

Computed at

2024-08-24 23:53:41.055760

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: agm011229539).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011229539
data_agm011229539
_cell_length_a     7.14693
_cell_length_b     9.53519
_cell_length_c     12.75192
_cell_angle_alpha  99.14712
_cell_angle_beta   102.79945
_cell_angle_gamma  98.48578
_cell_volume       821.42265
_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 0.74153 0.45951 0.87935 1.00000
  Na2 Na 0.25925 0.98148 0.90122 1.00000
  Na3 Na 0.26060 0.64946 0.56865 1.00000
  Na4 Na 0.74038 0.79221 0.21251 1.00000
  Na5 Na 0.73889 0.12519 0.54538 1.00000
  Na6 Na 0.26032 0.31391 0.23418 1.00000
  Cr1 Cr 0.26659 0.26220 0.75821 1.00000
  Cr2 Cr 0.26742 0.59508 0.09130 1.00000
  Cr3 Cr 0.73380 0.07704 0.07233 1.00000
  Fe1 Fe 0.73707 0.74339 0.74010 1.00000
  Fe2 Fe 0.26331 0.92840 0.42431 1.00000
  Fe3 Fe 0.73551 0.40915 0.40571 1.00000
  P1 P 0.50742 0.74382 0.93673 1.00000
  P2 P 0.11688 0.56799 0.83024 1.00000
  P3 P 0.50571 0.41016 0.60291 1.00000
  P4 P 0.88451 0.08516 0.84423 1.00000
  P5 P 0.88326 0.75006 0.51029 1.00000
  P6 P 0.11496 0.90203 0.16124 1.00000
  P7 P 0.11552 0.23585 0.49715 1.00000
  P8 P 0.49244 0.00110 0.69282 1.00000
  P9 P 0.49113 0.66576 0.35867 1.00000
  P10 P 0.50764 0.07606 0.26794 1.00000
  P11 P 0.88578 0.41693 0.17664 1.00000
  P12 P 0.49418 0.33415 0.02570 1.00000
  O1 O 0.54861 0.90851 0.96802 1.00000
  O2 O 0.09400 0.52486 0.93872 1.00000
  O3 O 0.28478 0.71363 0.85849 1.00000
  O4 O 0.90805 0.92604 0.83600 1.00000
  O5 O 0.63960 0.68178 0.86999 1.00000
  O6 O 0.50111 0.84715 0.71106 1.00000
  O7 O 0.45061 0.34651 0.90539 1.00000
  O8 O 0.17614 0.45194 0.75446 1.00000
  O9 O 0.06858 0.17990 0.83456 1.00000
  O10 O 0.06663 0.84410 0.49874 1.00000
  O11 O 0.93265 0.61455 0.77190 1.00000
  O12 O 0.82325 0.81061 0.61303 1.00000
  O13 O 0.82236 0.14506 0.94654 1.00000
  O14 O 0.55002 0.57465 0.63532 1.00000
  O15 O 0.49676 0.33484 0.69996 1.00000
  O16 O 0.36053 0.73541 0.42287 1.00000
  O17 O 0.36135 0.07056 0.75724 1.00000
  O18 O 0.09266 0.19245 0.60568 1.00000
  O19 O 0.09170 0.86115 0.27042 1.00000
  O20 O 0.28234 0.38178 0.52555 1.00000
  O21 O 0.71581 0.09540 0.73788 1.00000
  O22 O 0.71429 0.76004 0.40419 1.00000
  O23 O 0.90696 0.59108 0.50240 1.00000
  O24 O 0.63608 0.34720 0.53538 1.00000
  O25 O 0.49986 0.51142 0.37601 1.00000
  O26 O 0.44984 0.67949 0.23859 1.00000
  O27 O 0.44872 0.01302 0.57236 1.00000
  O28 O 0.17487 0.78441 0.08709 1.00000
  O29 O 0.17675 0.12031 0.42206 1.00000
  O30 O 0.07023 0.51096 0.16713 1.00000
  O31 O 0.93005 0.28052 0.43871 1.00000
  O32 O 0.93181 0.94786 0.10132 1.00000
  O33 O 0.82415 0.47657 0.27911 1.00000
  O34 O 0.55046 0.24064 0.29991 1.00000
  O35 O 0.49856 0.66873 0.03386 1.00000
  O36 O 0.49893 0.00094 0.36469 1.00000
  O37 O 0.36325 0.40286 0.09028 1.00000
  O38 O 0.28482 0.04661 0.18948 1.00000
  O39 O 0.71722 0.42785 0.07032 1.00000
  O40 O 0.90851 0.25750 0.16870 1.00000
  O41 O 0.63994 0.01418 0.20062 1.00000
  O42 O 0.50303 0.17971 0.04367 1.00000

Get direct link