SrAl2(P2O7)2

Alexandria ALEX

Alex-ID: agm020015978 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

SrAl2(P2O7)2

Alex-ID

agm020015978

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

265.59

Å³

Cell a

6.0493

Cell b

6.0879

Cell c

7.7779

α angle

96.19

β angle

103.01

γ angle

104.83

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrAl2(P2O7)2

1.00 · 4.8%

2.00 · 9.5%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0127

eV/atom

Formation energy

-3.0553

eV/atom

Corrected total energy

-164.3966

Raw total energy

-154.5645

Electronic Structure

Indirect band gap

5.4549

Direct band gap

5.5009

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D14_6_spg2

Decomposition

Sr(PO3)2 AlPO4

Computed at

2025-01-06 08:08:50

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: agm020015978).

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 agm020015978
data_agm020015978
_cell_length_a     6.04926
_cell_length_b     6.08789
_cell_length_c     7.77793
_cell_angle_alpha  96.18916
_cell_angle_beta   103.01428
_cell_angle_gamma  104.83043
_cell_volume       265.59009
_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
  Al1 Al 0.37433 0.69266 0.22659 1.00000
  Al2 Al 0.62567 0.30734 0.77341 1.00000
  P1 P 0.52021 0.75488 0.66392 1.00000
  P2 P 0.47979 0.24512 0.33608 1.00000
  P3 P 0.81811 0.53551 0.19237 1.00000
  P4 P 0.18189 0.46449 0.80763 1.00000
  O1 O 0.52869 0.76067 0.47271 1.00000
  O2 O 0.47131 0.23933 0.52729 1.00000
  O3 O 0.58053 0.99099 0.78247 1.00000
  O4 O 0.41947 0.00901 0.21753 1.00000
  O5 O 0.68979 0.63300 0.76793 1.00000
  O6 O 0.31021 0.36700 0.23207 1.00000
  O7 O 0.25157 0.61045 0.65631 1.00000
  O8 O 0.74843 0.38955 0.34369 1.00000
  O9 O 0.07403 0.68356 0.26511 1.00000
  O10 O 0.92597 0.31644 0.73489 1.00000
  O11 O 0.21907 0.64537 0.97312 1.00000
  O12 O 0.78093 0.35463 0.02688 1.00000
  O13 O 0.66305 0.69934 0.16315 1.00000
  O14 O 0.33695 0.30066 0.83685 1.00000

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