Pr3Y(Si2O7)2

Alexandria ALEX

Alex-ID: agm021024446 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Pr3Y(Si2O7)2

Alex-ID

agm021024446

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

315.63

Å³

Cell a

4.8134

Cell b

5.8853

Cell c

11.6921

α angle

76.15

β angle

79.89

γ angle

83.29

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr3Y(Si2O7)2

3.00 · 13.6%

1.00 · 4.5%

4.00 · 18.2%

14.00 · 63.6%

Energy & Stability

Energy above hull

0.0283

eV/atom

Formation energy

-3.5966

eV/atom

Corrected total energy

-191.0469

Raw total energy

-181.2148

Electronic Structure

Indirect band gap

4.6043

Direct band gap

4.6043

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C4D14_22_spg1

Decomposition

Y2Si2O7 Pr2Si2O7

Computed at

2025-01-22 23:32:11

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: agm021024446).

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 agm021024446
data_agm021024446
_cell_length_a     4.81340
_cell_length_b     5.88531
_cell_length_c     11.69214
_cell_angle_alpha  76.15068
_cell_angle_beta   79.88976
_cell_angle_gamma  83.29404
_cell_volume       315.62668
_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 0.00627 0.95695 0.34878 1.00000
  Pr2 Pr 0.00107 0.04869 0.65488 1.00000
  Pr3 Pr 0.99792 0.54619 0.14731 1.00000
  Y1 Y 0.99533 0.46620 0.84372 1.00000
  Si1 Si 0.40978 0.88887 0.89388 1.00000
  Si2 Si 0.42086 0.39513 0.39289 1.00000
  Si3 Si 0.58201 0.60986 0.60999 1.00000
  Si4 Si 0.58742 0.10286 0.10422 1.00000
  O1 O 0.49324 0.96014 0.01199 1.00000
  O2 O 0.50723 0.49984 0.50131 1.00000
  O3 O 0.22882 0.11201 0.81711 1.00000
  O4 O 0.23331 0.59940 0.30947 1.00000
  O5 O 0.21500 0.66268 0.94572 1.00000
  O6 O 0.23406 0.16820 0.45601 1.00000
  O7 O 0.77264 0.40771 0.69403 1.00000
  O8 O 0.77848 0.90656 0.19036 1.00000
  O9 O 0.76373 0.84025 0.54813 1.00000
  O10 O 0.77336 0.32627 0.03182 1.00000
  O11 O 0.70733 0.81151 0.81533 1.00000
  O12 O 0.71507 0.31768 0.31310 1.00000
  O13 O 0.28133 0.68120 0.68784 1.00000
  O14 O 0.29575 0.19179 0.18211 1.00000

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