CaFe4(PO4)4

Alexandria ALEX

Alex-ID: agm005282396 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

CaFe4(PO4)4

Alex-ID

agm005282396

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

411.96

Å³

Cell a

5.5084

Cell b

8.6779

Cell c

8.8863

α angle

92.16

β angle

93.25

γ angle

103.41

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaFe4(PO4)4

1.00 · 4.0%

4.00 · 16.0%

16.00 · 64.0%

Energy & Stability

Energy above hull

0.0339

eV/atom

Formation energy

-2.5329

eV/atom

Corrected total energy

-200.1449

Raw total energy

-177.9763

Electronic Structure

Indirect band gap

1.6942

Direct band gap

1.7113

DOS at Fermi level

0.0000

Total magnetisation

18.0000

μB

Additional Information

Prototype ID

AB4C4D16_27_spg1

Decomposition

Ca9Fe(PO4)7 FePO4 Fe3(PO4)2

Computed at

2023-05-10 15:33:58.868366

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: agm005282396).

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 agm005282396
data_agm005282396
_cell_length_a     5.50843
_cell_length_b     8.67789
_cell_length_c     8.88634
_cell_angle_alpha  92.15616
_cell_angle_beta   93.24851
_cell_angle_gamma  103.41397
_cell_volume       411.96469
_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 0.50383 0.99723 0.00148 1.00000
  Fe1 Fe 0.20991 0.78812 0.52191 1.00000
  Fe2 Fe 0.79660 0.68792 0.02108 1.00000
  Fe3 Fe 0.21831 0.31176 0.00893 1.00000
  Fe4 Fe 0.84922 0.22611 0.49358 1.00000
  P1 P 0.71274 0.84511 0.34487 1.00000
  P2 P 0.26069 0.67261 0.85251 1.00000
  P3 P 0.70608 0.31922 0.16361 1.00000
  P4 P 0.34758 0.16943 0.67057 1.00000
  O1 O 0.77269 0.01626 0.41483 1.00000
  O2 O 0.54286 0.75834 0.86651 1.00000
  O3 O 0.68503 0.84812 0.17108 1.00000
  O4 O 0.12915 0.78700 0.94292 1.00000
  O5 O 0.46642 0.75039 0.40420 1.00000
  O6 O 0.92466 0.76207 0.38747 1.00000
  O7 O 0.15877 0.65485 0.68427 1.00000
  O8 O 0.20166 0.51046 0.91915 1.00000
  O9 O 0.68417 0.47486 0.09459 1.00000
  O10 O 0.82748 0.35234 0.32730 1.00000
  O11 O 0.16660 0.26142 0.59778 1.00000
  O12 O 0.61862 0.25126 0.63655 1.00000
  O13 O 0.85797 0.22435 0.06801 1.00000
  O14 O 0.32850 0.16621 0.84302 1.00000
  O15 O 0.43483 0.21011 0.15883 1.00000
  O16 O 0.28727 0.99613 0.60494 1.00000

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