Pr2Mg(S2O7)2

Alexandria ALEX

Alex-ID: agm010693459 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Pr2Mg(S2O7)2

Alex-ID

agm010693459

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

305.65

Å³

Cell a

5.2074

Cell b

7.8712

Cell c

8.4347

α angle

112.34

β angle

105.31

γ angle

91.10

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr2Mg(S2O7)2

2.00 · 9.5%

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0114

eV/atom

Formation energy

-2.6592

eV/atom

Corrected total energy

-152.9309

Raw total energy

-140.4450

Electronic Structure

Indirect band gap

5.0470

Direct band gap

5.0988

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D14_48_spg2

Decomposition

Pr2SO6 Pr2(SO4)3 MgSO4 S8O

Computed at

2025-03-01 10:40:44

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: agm010693459).

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 agm010693459
data_agm010693459
_cell_length_a     5.20742
_cell_length_b     7.87121
_cell_length_c     8.43466
_cell_angle_alpha  112.33974
_cell_angle_beta   105.30531
_cell_angle_gamma  91.10377
_cell_volume       305.65193
_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
  Pr1 Pr 0.13654 0.25463 0.99082 1.00000
  Pr2 Pr 0.86346 0.74537 0.00918 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  S1 S 0.58166 0.25903 0.70245 1.00000
  S2 S 0.41834 0.74097 0.29755 1.00000
  S3 S 0.81688 0.24910 0.25686 1.00000
  S4 S 0.18312 0.75090 0.74314 1.00000
  O1 O 0.98695 0.40559 0.26279 1.00000
  O2 O 0.01305 0.59441 0.73721 1.00000
  O3 O 0.91481 0.20890 0.41628 1.00000
  O4 O 0.08519 0.79110 0.58372 1.00000
  O5 O 0.53272 0.28171 0.22773 1.00000
  O6 O 0.46728 0.71829 0.77227 1.00000
  O7 O 0.83682 0.08396 0.09080 1.00000
  O8 O 0.16318 0.91604 0.90920 1.00000
  O9 O 0.72655 0.40544 0.89860 1.00000
  O10 O 0.27345 0.59456 0.10140 1.00000
  O11 O 0.32993 0.17537 0.72730 1.00000
  O12 O 0.67007 0.82463 0.27270 1.00000
  O13 O 0.77790 0.10981 0.68912 1.00000
  O14 O 0.22210 0.89019 0.31088 1.00000

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