K2Sm2Mg(MoO4)4

Alexandria ALEX

Alex-ID: agm005287250 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

K2Sm2Mg(MoO4)4

Alex-ID

agm005287250

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

399.51

Å³

Cell a

7.1844

Cell b

7.8008

Cell c

8.4178

α angle

68.47

β angle

65.99

γ angle

77.31

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2Sm2Mg(MoO4)4

2.00 · 8.0%

1.00 · 4.0%

4.00 · 16.0%

16.00 · 64.0%

Energy & Stability

Energy above hull

0.0847

eV/atom

Formation energy

-2.5597

eV/atom

Corrected total energy

-199.8940

Raw total energy

-174.5334

Electronic Structure

Indirect band gap

2.1003

Direct band gap

2.1319

DOS at Fermi level

0.0000

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB2C2D4E16_27_spg1

Decomposition

K2Mg2(MoO4)3 K4Mg(MoO4)3 Sm2MoO6 MoO2

Computed at

2023-05-10 12:41:27.919910

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: agm005287250).

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 agm005287250
data_agm005287250
_cell_length_a     7.18442
_cell_length_b     7.80083
_cell_length_c     8.41779
_cell_angle_alpha  68.46929
_cell_angle_beta   65.98967
_cell_angle_gamma  77.31471
_cell_volume       399.50547
_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 0.86487 0.49846 0.36187 1.00000
  K2 K 0.98323 0.36445 0.86133 1.00000
  Sm1 Sm 0.56623 0.94751 0.19927 1.00000
  Sm2 Sm 0.48774 0.08605 0.75319 1.00000
  Mg1 Mg 0.16251 0.81289 0.03748 1.00000
  Mo1 Mo 0.02953 0.03493 0.29511 1.00000
  Mo2 Mo 0.00026 0.93966 0.71120 1.00000
  Mo3 Mo 0.47392 0.44508 0.24793 1.00000
  Mo4 Mo 0.50051 0.59219 0.71904 1.00000
  O1 O 0.97041 0.26664 0.19188 1.00000
  O2 O 0.05939 0.70586 0.82309 1.00000
  O3 O 0.23189 0.55720 0.23254 1.00000
  O4 O 0.76135 0.52326 0.67632 1.00000
  O5 O 0.46682 0.32099 0.47752 1.00000
  O6 O 0.49353 0.71351 0.49464 1.00000
  O7 O 0.29603 0.97189 0.10079 1.00000
  O8 O 0.73948 0.02343 0.88219 1.00000
  O9 O 0.20132 0.00880 0.44100 1.00000
  O10 O 0.81669 0.99470 0.55687 1.00000
  O11 O 0.57111 0.27594 0.12708 1.00000
  O12 O 0.43577 0.75097 0.85360 1.00000
  O13 O 0.90049 0.88554 0.22466 1.00000
  O14 O 0.15829 0.04231 0.79230 1.00000
  O15 O 0.63774 0.62823 0.15553 1.00000
  O16 O 0.38079 0.37737 0.81690 1.00000

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