K2Sc2Mo(PO6)2

Alexandria ALEX

Alex-ID: agm005240107 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

K2Sc2Mo(PO6)2

Alex-ID

agm005240107

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,145.09

Å³

Cell a

10.4397

Cell b

10.4178

Cell c

10.5296

α angle

89.40

β angle

89.72

γ angle

90.33

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2Sc2Mo(PO6)2

8.00 · 10.5%

4.00 · 5.3%

8.00 · 10.5%

48.00 · 63.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.9783

eV/atom

Corrected total energy

-610.4169

Raw total energy

-562.5829

Electronic Structure

Indirect band gap

3.0861

Direct band gap

3.0885

DOS at Fermi level

0.0000

Total magnetisation

0.0013

μB

Additional Information

Prototype ID

AB2C2D2E12_12_spg1

Decomposition

K2Sc2Mo(PO6)2

Computed at

2023-05-02 01:02:22.175210

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: agm005240107).

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 agm005240107
data_agm005240107
_cell_length_a     10.43969
_cell_length_b     10.41777
_cell_length_c     10.52961
_cell_angle_alpha  89.40377
_cell_angle_beta   89.72415
_cell_angle_gamma  90.32766
_cell_volume       1145.08720
_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 0.56765 0.08507 0.42822 1.00000
  K2 K 0.06684 0.40919 0.55155 1.00000
  K3 K 0.44241 0.54813 0.08576 1.00000
  K4 K 0.90117 0.93883 0.94133 1.00000
  K5 K 0.79376 0.30206 0.18423 1.00000
  K6 K 0.29976 0.21913 0.79815 1.00000
  K7 K 0.23262 0.81639 0.30590 1.00000
  K8 K 0.70355 0.68497 0.68412 1.00000
  Sc1 Sc 0.38696 0.87230 0.62667 1.00000
  Sc2 Sc 0.85911 0.62784 0.34451 1.00000
  Sc3 Sc 0.65322 0.34370 0.86216 1.00000
  Sc4 Sc 0.14616 0.17072 0.14304 1.00000
  Sc5 Sc 0.05809 0.58133 0.92882 1.00000
  Sc6 Sc 0.57036 0.89899 0.08804 1.00000
  Sc7 Sc 0.91818 0.10491 0.60860 1.00000
  Sc8 Sc 0.42174 0.40325 0.39844 1.00000
  Mo1 Mo 0.36829 0.54764 0.72835 1.00000
  Mo2 Mo 0.26387 0.88226 0.94540 1.00000
  Mo3 Mo 0.04324 0.76804 0.63495 1.00000
  Mo4 Mo 0.86639 0.96063 0.28374 1.00000
  P1 P 0.76329 0.61913 0.04118 1.00000
  P2 P 0.54655 0.72252 0.36711 1.00000
  P3 P 0.63172 0.03693 0.77566 1.00000
  P4 P 0.72999 0.37437 0.54253 1.00000
  P5 P 0.96002 0.26420 0.88574 1.00000
  P6 P 0.13377 0.47878 0.22772 1.00000
  P7 P 0.23118 0.12650 0.45574 1.00000
  P8 P 0.45769 0.21931 0.11888 1.00000
  O1 O 0.47379 0.43962 0.80826 1.00000
  O2 O 0.19395 0.98336 0.06200 1.00000
  O3 O 0.95823 0.73529 0.49322 1.00000
  O4 O 0.96884 0.07917 0.21340 1.00000
  O5 O 0.69988 0.51595 0.95719 1.00000
  O6 O 0.47830 0.77514 0.48741 1.00000
  O7 O 0.55183 0.96203 0.67586 1.00000
  O8 O 0.80212 0.48554 0.47052 1.00000
  O9 O 0.04371 0.17769 0.97143 1.00000
  O10 O 0.04067 0.54817 0.31915 1.00000
  O11 O 0.30741 0.01094 0.51415 1.00000
  O12 O 0.55365 0.29012 0.02950 1.00000
  O13 O 0.21873 0.52395 0.80910 1.00000
  O14 O 0.14305 0.76744 0.90652 1.00000
  O15 O 0.98728 0.64233 0.73847 1.00000
  O16 O 0.71783 0.98328 0.20006 1.00000
  O17 O 0.67330 0.73556 0.05142 1.00000
  O18 O 0.50190 0.80886 0.25477 1.00000
  O19 O 0.77163 0.03970 0.72646 1.00000
  O20 O 0.81243 0.25143 0.52564 1.00000
  O21 O 0.98777 0.22732 0.74595 1.00000
  O22 O 0.26680 0.46970 0.29082 1.00000
  O23 O 0.30833 0.25125 0.48165 1.00000
  O24 O 0.47883 0.27831 0.25260 1.00000
  O25 O 0.35158 0.49773 0.56743 1.00000
  O26 O 0.39948 0.80594 0.01672 1.00000
  O27 O 0.99966 0.92464 0.68949 1.00000
  O28 O 0.84601 0.99529 0.44926 1.00000
  O29 O 0.89131 0.66714 0.98218 1.00000
  O30 O 0.50648 0.58158 0.34368 1.00000
  O31 O 0.62886 0.96605 0.90593 1.00000
  O32 O 0.59616 0.35083 0.48450 1.00000
  O33 O 0.99608 0.40599 0.90472 1.00000
  O34 O 0.14911 0.55713 0.10144 1.00000
  O35 O 0.09672 0.13630 0.51778 1.00000
  O36 O 0.48220 0.07322 0.12314 1.00000
  O37 O 0.43327 0.70747 0.74698 1.00000
  O38 O 0.30705 0.96446 0.80035 1.00000
  O39 O 0.21367 0.75724 0.60400 1.00000
  O40 O 0.93302 0.80643 0.25009 1.00000
  O41 O 0.78904 0.56042 0.17561 1.00000
  O42 O 0.69374 0.73382 0.38644 1.00000
  O43 O 0.57665 0.17416 0.78610 1.00000
  O44 O 0.71940 0.41146 0.68461 1.00000
  O45 O 0.81667 0.24708 0.92205 1.00000
  O46 O 0.07776 0.34293 0.20204 1.00000
  O47 O 0.21973 0.10013 0.31185 1.00000
  O48 O 0.31852 0.24326 0.07149 1.00000

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