CaCr2(PO5)2

Alexandria ALEX

Alex-ID: agm003239042 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula

CaCr2(PO5)2

Alex-ID

agm003239042

Elements

Sites

Space group

Fddd (#70)

Crystal system

orthorhombic

Volume

335.92

Å³

Cell a

9.8429

Cell b

8.7088

Cell c

6.8818

α angle

77.32

β angle

59.68

γ angle

43.01

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaCr2(PO5)2

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0463

eV/atom

Formation energy

-2.6006

eV/atom

Corrected total energy

-241.3196

Raw total energy

-219.2218

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.1814

DOS at Fermi level

3.1469

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

AB2C2D10_5_spg70

Decomposition

CaCr2P2O9 CrPO4 CaO10

Computed at

2021-12-15 05:58:04.966952

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: agm003239042).

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 agm003239042
data_agm003239042
_cell_length_a     9.84288
_cell_length_b     8.70879
_cell_length_c     6.88179
_cell_angle_alpha  77.31562
_cell_angle_beta   59.67635
_cell_angle_gamma  43.00803
_cell_volume       335.92284
_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
  Cr1 Cr 0.62500 0.62500 0.12500 1.00000
  Cr2 Cr 0.62500 0.12500 0.62500 1.00000
  Cr3 Cr 0.62500 0.62500 0.62500 1.00000
  Cr4 Cr 0.12500 0.62500 0.62500 1.00000
  P1 P 0.79255 0.79255 0.20745 1.00000
  P2 P 0.45745 0.45745 0.04255 1.00000
  P3 P 0.20745 0.20745 0.79255 1.00000
  P4 P 0.04255 0.04255 0.45745 1.00000
  O1 O 0.96876 0.32843 0.01009 1.00000
  O2 O 0.41891 0.41891 0.58109 1.00000
  O3 O 0.89474 0.07526 0.39110 1.00000
  O4 O 0.23991 0.55727 0.28124 1.00000
  O5 O 0.32843 0.96876 0.69273 1.00000
  O6 O 0.35526 0.17474 0.85890 1.00000
  O7 O 0.83109 0.83109 0.66891 1.00000
  O8 O 0.58109 0.58109 0.41891 1.00000
  O9 O 0.66891 0.66891 0.83109 1.00000
  O10 O 0.28124 0.92157 0.23991 1.00000
  O11 O 0.69273 0.01009 0.32843 1.00000
  O12 O 0.55727 0.23991 0.92157 1.00000
  O13 O 0.01009 0.69273 0.96876 1.00000
  O14 O 0.07526 0.89474 0.63890 1.00000
  O15 O 0.61110 0.85890 0.17474 1.00000
  O16 O 0.39110 0.63890 0.89474 1.00000
  O17 O 0.85890 0.61110 0.35526 1.00000
  O18 O 0.63890 0.39110 0.07526 1.00000
  O19 O 0.92157 0.28124 0.55727 1.00000
  O20 O 0.17474 0.35526 0.61110 1.00000

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