SrCr2(P2O7)2

Alexandria ALEX

Alex-ID: agm020025595 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

SrCr2(P2O7)2

Alex-ID

agm020025595

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

263.34

Å³

Cell a

4.8545

Cell b

7.1377

Cell c

7.9172

α angle

90.14

β angle

92.31

γ angle

106.09

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrCr2(P2O7)2

1.00 · 4.8%

2.00 · 9.5%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0002

eV/atom

Formation energy

-2.7816

eV/atom

Corrected total energy

-170.4038

Raw total energy

-156.5457

Electronic Structure

Indirect band gap

2.6719

Direct band gap

2.7886

DOS at Fermi level

0.0000

Total magnetisation

5.9988

μB

Additional Information

Prototype ID

AB2C4D14_12_spg2

Decomposition

SrCr2(P2O7)2

Computed at

2025-01-27 00:54:02

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: agm020025595).

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 agm020025595
data_agm020025595
_cell_length_a     4.85454
_cell_length_b     7.13768
_cell_length_c     7.91723
_cell_angle_alpha  90.14088
_cell_angle_beta   92.31119
_cell_angle_gamma  106.09172
_cell_volume       263.34397
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  P1 P 0.97150 0.38155 0.24620 1.00000
  P2 P 0.02850 0.61845 0.75380 1.00000
  P3 P 0.38338 0.76868 0.30021 1.00000
  P4 P 0.61662 0.23132 0.69979 1.00000
  O1 O 0.09214 0.80540 0.65421 1.00000
  O2 O 0.90786 0.19460 0.34579 1.00000
  O3 O 0.30035 0.55890 0.79312 1.00000
  O4 O 0.69965 0.44110 0.20688 1.00000
  O5 O 0.12364 0.34977 0.08394 1.00000
  O6 O 0.87636 0.65023 0.91606 1.00000
  O7 O 0.19621 0.55274 0.35247 1.00000
  O8 O 0.51856 0.24280 0.88423 1.00000
  O9 O 0.48144 0.75720 0.11577 1.00000
  O10 O 0.81956 0.09777 0.70411 1.00000
  O11 O 0.18044 0.90223 0.29589 1.00000
  O12 O 0.37722 0.18167 0.56664 1.00000
  O13 O 0.62278 0.81833 0.43336 1.00000
  O14 O 0.80379 0.44726 0.64753 1.00000

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