K2ScV(PO4)3

Alexandria ALEX

Alex-ID: agm011178752 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula

K2ScV(PO4)3

Alex-ID

agm011178752

Elements

Sites

Space group

P2_12_12_1 (#19)

Crystal system

orthorhombic

Volume

1,015.29

Å³

Cell a

9.9905

Cell b

10.0649

Cell c

10.0971

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2ScV(PO4)3

8.00 · 10.5%

4.00 · 5.3%

12.00 · 15.8%

48.00 · 63.2%

Energy & Stability

Energy above hull

0.0166

eV/atom

Formation energy

-2.9054

eV/atom

Corrected total energy

-594.3373

Raw total energy

-553.8994

Electronic Structure

Indirect band gap

1.4954

Direct band gap

1.4954

DOS at Fermi level

-0.0005

Total magnetisation

3.9958

μB

Additional Information

Prototype ID

ABC2D3E12_0_spg198

Decomposition

KVPO5 KScP2O7

Computed at

2024-08-25 00:00:54.032042

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: agm011178752).

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 agm011178752
data_agm011178752
_cell_length_a     9.99047
_cell_length_b     10.06488
_cell_length_c     10.09710
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1015.29313
_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 0.95298 0.95268 0.95173 1.00000
  K2 K 0.31320 0.82077 0.68812 1.00000
  K3 K 0.18680 0.17923 0.18812 1.00000
  K4 K 0.04702 0.45268 0.54827 1.00000
  K5 K 0.81320 0.67923 0.31188 1.00000
  K6 K 0.45298 0.54732 0.04827 1.00000
  K7 K 0.54702 0.04732 0.45173 1.00000
  K8 K 0.68680 0.32077 0.81188 1.00000
  Sc1 Sc 0.10662 0.60927 0.89370 1.00000
  Sc2 Sc 0.60662 0.89073 0.10630 1.00000
  Sc3 Sc 0.89338 0.10927 0.60630 1.00000
  Sc4 Sc 0.39338 0.39073 0.39370 1.00000
  V1 V 0.34133 0.16422 0.84026 1.00000
  V2 V 0.15867 0.83578 0.34026 1.00000
  V3 V 0.84133 0.33578 0.15974 1.00000
  V4 V 0.65867 0.66422 0.65974 1.00000
  P1 P 0.78527 0.61665 0.97134 1.00000
  P2 P 0.88042 0.02509 0.29034 1.00000
  P3 P 0.38042 0.47491 0.70966 1.00000
  P4 P 0.47022 0.71183 0.38051 1.00000
  P5 P 0.28527 0.88335 0.02866 1.00000
  P6 P 0.11958 0.52509 0.20966 1.00000
  P7 P 0.61958 0.97491 0.79034 1.00000
  P8 P 0.21473 0.11665 0.52866 1.00000
  P9 P 0.97022 0.78817 0.61949 1.00000
  P10 P 0.52978 0.21183 0.11949 1.00000
  P11 P 0.71473 0.38335 0.47134 1.00000
  P12 P 0.02978 0.28817 0.88051 1.00000
  O1 O 0.96532 0.26976 0.01980 1.00000
  O2 O 0.46532 0.23024 0.98020 1.00000
  O3 O 0.03468 0.76976 0.48020 1.00000
  O4 O 0.23077 0.97743 0.46349 1.00000
  O5 O 0.47930 0.04629 0.78088 1.00000
  O6 O 0.97930 0.45371 0.21912 1.00000
  O7 O 0.26923 0.02257 0.96349 1.00000
  O8 O 0.02070 0.95371 0.28088 1.00000
  O9 O 0.76923 0.47743 0.03651 1.00000
  O10 O 0.73077 0.52257 0.53651 1.00000
  O11 O 0.52070 0.54629 0.71912 1.00000
  O12 O 0.53468 0.73024 0.51980 1.00000
  O13 O 0.01971 0.43038 0.82803 1.00000
  O14 O 0.51971 0.06962 0.17197 1.00000
  O15 O 0.98029 0.93038 0.67197 1.00000
  O16 O 0.07093 0.17011 0.51703 1.00000
  O17 O 0.67466 0.98283 0.93180 1.00000
  O18 O 0.17466 0.51717 0.06820 1.00000
  O19 O 0.78987 0.94942 0.19340 1.00000
  O20 O 0.42907 0.82989 0.01703 1.00000
  O21 O 0.92907 0.67011 0.98297 1.00000
  O22 O 0.57093 0.32989 0.48297 1.00000
  O23 O 0.32534 0.48283 0.56820 1.00000
  O24 O 0.48029 0.56962 0.32803 1.00000
  O25 O 0.04198 0.69073 0.71212 1.00000
  O26 O 0.54198 0.80927 0.28788 1.00000
  O27 O 0.95802 0.19073 0.78788 1.00000
  O28 O 0.81108 0.28938 0.54556 1.00000
  O29 O 0.59515 0.82908 0.74794 1.00000
  O30 O 0.74767 0.59975 0.82258 1.00000
  O31 O 0.81760 0.75184 0.60342 1.00000
  O32 O 0.68240 0.24816 0.10342 1.00000
  O33 O 0.24767 0.90025 0.17742 1.00000
  O34 O 0.18240 0.25184 0.89658 1.00000
  O35 O 0.75233 0.40025 0.32258 1.00000
  O36 O 0.25233 0.09975 0.67742 1.00000
  O37 O 0.31760 0.74816 0.39658 1.00000
  O38 O 0.09515 0.67092 0.25206 1.00000
  O39 O 0.40485 0.32908 0.75206 1.00000
  O40 O 0.90485 0.17092 0.24794 1.00000
  O41 O 0.45802 0.30927 0.21212 1.00000
  O42 O 0.21013 0.44942 0.30660 1.00000
  O43 O 0.31108 0.21062 0.45444 1.00000
  O44 O 0.18892 0.78938 0.95444 1.00000
  O45 O 0.71013 0.05058 0.69340 1.00000
  O46 O 0.68892 0.71062 0.04556 1.00000
  O47 O 0.28987 0.55058 0.80660 1.00000
  O48 O 0.82534 0.01717 0.43180 1.00000

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