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CaFe2(PO5)2

Alexandria ALEX

Alex-ID: agm005289631 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
CaFe2(PO5)2
Alex-ID
agm005289631
Elements
4
Sites
30
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
339.69
ų
Cell a
9.8146
Å
Cell b
8.6285
Å
Cell c
6.9762
Å
α angle
77.14
°
β angle
58.99
°
γ angle
43.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaFe2(PO5)2
Ca
2.00 · 6.7%
Fe
4.00 · 13.3%
P
4.00 · 13.3%
O
20.00 · 66.7%

Energy & Stability

Energy above hull
0.1287
eV/atom
Formation energy
-2.3732
eV/atom
Corrected total energy
-229.8543
eV
Raw total energy
-204.8765
eV

Electronic Structure

Indirect band gap
0.0533
eV
Direct band gap
0.1638
eV
DOS at Fermi level
6.5353
Total magnetisation
15.9813
μB

Additional Information

Prototype ID

AB2C2D10_5_spg70

Decomposition

Ca9Fe(PO4)7 CaFe2P2O9 FePO6 Fe2O3

Computed at

2023-05-14 05:35:29.464334

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: agm005289631).

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 agm005289631
data_agm005289631
_cell_length_a     9.81464
_cell_length_b     8.62854
_cell_length_c     6.97616
_cell_angle_alpha  77.14158
_cell_angle_beta   58.99296
_cell_angle_gamma  43.86546
_cell_volume       339.69375
_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
  Ca1 Ca 0.25000 0.25000 0.25000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.62500 0.62500 0.12500 1.00000
  Fe2 Fe 0.62500 0.12500 0.62500 1.00000
  Fe3 Fe 0.62500 0.62500 0.62500 1.00000
  Fe4 Fe 0.12500 0.62500 0.62500 1.00000
  P1 P 0.79268 0.79268 0.20732 1.00000
  P2 P 0.45732 0.45732 0.04268 1.00000
  P3 P 0.20732 0.20732 0.79268 1.00000
  P4 P 0.04268 0.04268 0.45732 1.00000
  O1 O 0.96922 0.32716 0.00877 1.00000
  O2 O 0.42964 0.42964 0.57036 1.00000
  O3 O 0.90090 0.06704 0.38985 1.00000
  O4 O 0.24123 0.55515 0.28078 1.00000
  O5 O 0.32716 0.96922 0.69485 1.00000
  O6 O 0.34910 0.18296 0.86015 1.00000
  O7 O 0.82036 0.82036 0.67964 1.00000
  O8 O 0.57036 0.57036 0.42964 1.00000
  O9 O 0.67964 0.67964 0.82036 1.00000
  O10 O 0.28078 0.92284 0.24123 1.00000
  O11 O 0.69485 0.00877 0.32716 1.00000
  O12 O 0.55515 0.24123 0.92284 1.00000
  O13 O 0.00877 0.69485 0.96922 1.00000
  O14 O 0.06704 0.90090 0.64221 1.00000
  O15 O 0.60779 0.86015 0.18296 1.00000
  O16 O 0.38985 0.64221 0.90090 1.00000
  O17 O 0.86015 0.60779 0.34910 1.00000
  O18 O 0.64221 0.38985 0.06704 1.00000
  O19 O 0.92284 0.28078 0.55515 1.00000
  O20 O 0.18296 0.34910 0.60779 1.00000
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