NaSc2(P2O7)2

Alexandria ALEX

Alex-ID: agm020047893 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NaSc2(P2O7)2

Alex-ID

agm020047893

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

298.61

Å³

Cell a

5.1179

Cell b

7.1062

Cell c

8.5591

α angle

91.41

β angle

93.70

γ angle

105.80

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaSc2(P2O7)2

1.00 · 4.8%

2.00 · 9.5%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0320

eV/atom

Formation energy

-2.9858

eV/atom

Corrected total energy

-167.7381

Raw total energy

-157.9060

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0183

DOS at Fermi level

7.1077

Total magnetisation

1.1210

μB

Additional Information

Prototype ID

AB2C4D14_27_spg1

Decomposition

NaScP2O7 Sc(PO3)3 ScPO4 ScPO6

Computed at

2024-12-03 19:30:04

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: agm020047893).

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 agm020047893
data_agm020047893
_cell_length_a     5.11788
_cell_length_b     7.10625
_cell_length_c     8.55910
_cell_angle_alpha  91.40623
_cell_angle_beta   93.70368
_cell_angle_gamma  105.80218
_cell_volume       298.60752
_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
  Na1 Na 0.81615 0.00709 0.96605 1.00000
  Sc1 Sc 0.49915 0.49125 0.00266 1.00000
  Sc2 Sc 0.01179 0.00096 0.50248 1.00000
  P1 P 0.00164 0.63252 0.76536 1.00000
  P2 P 0.00177 0.36798 0.24037 1.00000
  P3 P 0.62639 0.24399 0.69574 1.00000
  P4 P 0.39415 0.75605 0.30513 1.00000
  O1 O 0.23646 0.55795 0.83190 1.00000
  O2 O 0.76208 0.44256 0.18218 1.00000
  O3 O 0.80329 0.45934 0.65235 1.00000
  O4 O 0.21680 0.53912 0.34584 1.00000
  O5 O 0.80332 0.10235 0.68114 1.00000
  O6 O 0.21836 0.89553 0.32777 1.00000
  O7 O 0.83133 0.67895 0.89625 1.00000
  O8 O 0.14920 0.31548 0.10018 1.00000
  O9 O 0.37866 0.19746 0.57992 1.00000
  O10 O 0.64074 0.80157 0.42326 1.00000
  O11 O 0.09446 0.80451 0.66249 1.00000
  O12 O 0.91844 0.19658 0.34509 1.00000
  O13 O 0.56020 0.25663 0.86838 1.00000
  O14 O 0.47194 0.74525 0.13525 1.00000

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