SrCr(PO4)2

Alexandria ALEX

Alex-ID: agm005229697 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

SrCr(PO4)2

Alex-ID

agm005229697

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

321.08

Å³

Cell a

5.4576

Cell b

7.1311

Cell c

9.0442

α angle

108.65

β angle

99.85

γ angle

98.27

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrCr(PO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.1039

eV/atom

Formation energy

-2.6914

eV/atom

Corrected total energy

-188.1890

Raw total energy

-172.9264

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0747

DOS at Fermi level

7.4751

Total magnetisation

3.9849

μB

Additional Information

Prototype ID

ABC2D8_10_spg2

Decomposition

SrCr2(P2O7)2 SrO12 CrPO4 Sr2P2O7

Computed at

2023-05-10 05:46:46.072269

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: agm005229697).

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 agm005229697
data_agm005229697
_cell_length_a     5.45760
_cell_length_b     7.13115
_cell_length_c     9.04419
_cell_angle_alpha  108.64551
_cell_angle_beta   99.85012
_cell_angle_gamma  98.27467
_cell_volume       321.07709
_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
  Sr1 Sr 0.27661 0.76479 0.04417 1.00000
  Sr2 Sr 0.72339 0.23521 0.95583 1.00000
  Cr1 Cr 0.65201 0.85162 0.56425 1.00000
  Cr2 Cr 0.34799 0.14838 0.43575 1.00000
  P1 P 0.37892 0.44950 0.24291 1.00000
  P2 P 0.62108 0.55050 0.75709 1.00000
  P3 P 0.86067 0.03826 0.30492 1.00000
  P4 P 0.13933 0.96174 0.69508 1.00000
  O1 O 0.87585 0.54733 0.85695 1.00000
  O2 O 0.58197 0.50486 0.15621 1.00000
  O3 O 0.61253 0.76046 0.74083 1.00000
  O4 O 0.92751 0.09254 0.70393 1.00000
  O5 O 0.41803 0.49514 0.84379 1.00000
  O6 O 0.97575 0.75618 0.57206 1.00000
  O7 O 0.02425 0.24382 0.42794 1.00000
  O8 O 0.26267 0.97937 0.86440 1.00000
  O9 O 0.38747 0.23954 0.25917 1.00000
  O10 O 0.73733 0.02063 0.13560 1.00000
  O11 O 0.12415 0.45267 0.14305 1.00000
  O12 O 0.42712 0.60960 0.41475 1.00000
  O13 O 0.57288 0.39040 0.58525 1.00000
  O14 O 0.63489 0.96899 0.38117 1.00000
  O15 O 0.07249 0.90746 0.29607 1.00000
  O16 O 0.36511 0.03101 0.61883 1.00000

Get direct link