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CrFe(PO4)2

Alexandria ALEX

Alex-ID: agm005278019 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CrFe(PO4)2
Alex-ID
agm005278019
Elements
4
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
279.19
ų
Cell a
5.8175
Å
Cell b
4.8307
Å
Cell c
9.9368
Å
α angle
88.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrFe(PO4)2
Cr
2.00 · 8.3%
Fe
2.00 · 8.3%
P
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-2.4735
eV/atom
Corrected total energy
-196.5058
eV
Raw total energy
-175.7771
eV

Electronic Structure

Indirect band gap
2.1802
eV
Direct band gap
2.2433
eV
DOS at Fermi level
0.0000
Total magnetisation
15.9834
μB

Additional Information

Prototype ID

ABC2D8_60_spg11

Decomposition

FePO4 CrPO4

Computed at

2023-05-10 02:59:23.222750

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: agm005278019).

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 agm005278019
data_agm005278019
_cell_length_a     5.81749
_cell_length_b     4.83068
_cell_length_c     9.93680
_cell_angle_alpha  88.83155
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       279.18985
_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
  Cr1 Cr 0.25000 0.45752 0.77372 1.00000
  Cr2 Cr 0.75000 0.54248 0.22628 1.00000
  Fe1 Fe 0.75000 0.95411 0.72885 1.00000
  Fe2 Fe 0.25000 0.04589 0.27115 1.00000
  P1 P 0.75000 0.39300 0.90960 1.00000
  P2 P 0.25000 0.90572 0.59475 1.00000
  P3 P 0.75000 0.09428 0.40525 1.00000
  P4 P 0.25000 0.60700 0.09040 1.00000
  O1 O 0.25000 0.67480 0.94028 1.00000
  O2 O 0.75000 0.70503 0.88278 1.00000
  O3 O 0.95672 0.24694 0.83457 1.00000
  O4 O 0.54328 0.24694 0.83457 1.00000
  O5 O 0.04520 0.75019 0.67037 1.00000
  O6 O 0.45480 0.75019 0.67037 1.00000
  O7 O 0.25000 0.21606 0.61705 1.00000
  O8 O 0.75000 0.15356 0.55546 1.00000
  O9 O 0.25000 0.84644 0.44454 1.00000
  O10 O 0.75000 0.78394 0.38295 1.00000
  O11 O 0.95480 0.24981 0.32963 1.00000
  O12 O 0.54520 0.24981 0.32963 1.00000
  O13 O 0.45672 0.75306 0.16543 1.00000
  O14 O 0.04328 0.75306 0.16543 1.00000
  O15 O 0.25000 0.29497 0.11722 1.00000
  O16 O 0.75000 0.32520 0.05972 1.00000
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