KSc2(P2O7)2

Alexandria ALEX

Alex-ID: agm020032387 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

KSc2(P2O7)2

Alex-ID

agm020032387

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

304.93

Å³

Cell a

5.1169

Cell b

7.2707

Cell c

8.4640

α angle

90.16

β angle

94.60

γ angle

103.65

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KSc2(P2O7)2

1.00 · 4.8%

2.00 · 9.5%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0316

eV/atom

Formation energy

-3.0054

eV/atom

Corrected total energy

-167.9328

Raw total energy

-158.1007

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0157

DOS at Fermi level

7.9171

Total magnetisation

1.1236

μB

Additional Information

Prototype ID

AB2C4D14_12_spg2

Decomposition

ScPO4 KScP2O7 Sc(PO3)3 KO12

Computed at

2025-02-07 14:29:07

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: agm020032387).

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 agm020032387
data_agm020032387
_cell_length_a     5.11688
_cell_length_b     7.27075
_cell_length_c     8.46397
_cell_angle_alpha  90.16450
_cell_angle_beta   94.60125
_cell_angle_gamma  103.65396
_cell_volume       304.92695
_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
  K1 K 0.91518 0.99867 0.01157 1.00000
  Sc1 Sc 0.49930 0.49545 0.99957 1.00000
  Sc2 Sc 0.00220 0.99995 0.50107 1.00000
  P1 P 0.98135 0.60943 0.74956 1.00000
  P2 P 0.02144 0.39131 0.25183 1.00000
  P3 P 0.62118 0.23454 0.70001 1.00000
  P4 P 0.38031 0.76601 0.29829 1.00000
  O1 O 0.22232 0.53644 0.81708 1.00000
  O2 O 0.77983 0.46337 0.18406 1.00000
  O3 O 0.78021 0.44147 0.64266 1.00000
  O4 O 0.22350 0.55892 0.35747 1.00000
  O5 O 0.80771 0.09921 0.68576 1.00000
  O6 O 0.19092 0.89927 0.31155 1.00000
  O7 O 0.81946 0.65663 0.88371 1.00000
  O8 O 0.18063 0.34172 0.11705 1.00000
  O9 O 0.36778 0.17634 0.58793 1.00000
  O10 O 0.63334 0.82711 0.41076 1.00000
  O11 O 0.06189 0.77676 0.64319 1.00000
  O12 O 0.93975 0.22251 0.35669 1.00000
  O13 O 0.56342 0.25753 0.87374 1.00000
  O14 O 0.44457 0.74046 0.12626 1.00000

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