Sm4Mg(Mo2O7)2

Alexandria ALEX

Alex-ID: agm005240475 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula

Sm4Mg(Mo2O7)2

Alex-ID

agm005240475

Elements

Sites

Space group

Imm2 (#44)

Crystal system

orthorhombic

Volume

310.38

Å³

Cell a

7.6046

Cell b

7.6046

Cell c

7.6046

α angle

120.46

β angle

119.78

γ angle

89.79

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm4Mg(Mo2O7)2

4.00 · 17.4%

1.00 · 4.3%

4.00 · 17.4%

14.00 · 60.9%

Energy & Stability

Energy above hull

0.1450

eV/atom

Formation energy

-2.8074

eV/atom

Corrected total energy

-197.7973

Raw total energy

-173.8413

Electronic Structure

Indirect band gap

1.2644

Direct band gap

1.3302

DOS at Fermi level

-0.0028

Total magnetisation

10.0000

μB

Additional Information

Prototype ID

AB4C4D14_1_spg216

Decomposition

Sm2MgMoO6 Sm3MoO6 Mo MoO2

Computed at

2023-05-09 09:55:58.526348

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: agm005240475).

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 agm005240475
data_agm005240475
_cell_length_a     7.60455
_cell_length_b     7.60455
_cell_length_c     7.60455
_cell_angle_alpha  120.45995
_cell_angle_beta   119.78095
_cell_angle_gamma  89.79252
_cell_volume       310.37886
_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
  Sm1 Sm 0.75027 0.50278 0.24749 1.00000
  Sm2 Sm 0.25529 0.50278 0.75251 1.00000
  Sm3 Sm 0.75497 0.99990 0.24494 1.00000
  Sm4 Sm 0.75497 0.51003 0.75506 1.00000
  Mg1 Mg 0.36765 0.86765 0.50000 1.00000
  Mo1 Mo 0.77192 0.00832 0.76359 1.00000
  Mo2 Mo 0.24088 0.46861 0.22772 1.00000
  Mo3 Mo 0.24088 0.01316 0.77228 1.00000
  Mo4 Mo 0.24473 0.00832 0.23641 1.00000
  O1 O 0.35451 0.35451 0.00000 1.00000
  O2 O 0.34683 0.33144 0.42708 1.00000
  O3 O 0.16339 0.67656 0.09482 1.00000
  O4 O 0.34683 0.91975 0.01539 1.00000
  O5 O 0.62835 0.62835 0.00000 1.00000
  O6 O 0.56714 0.06714 0.50000 1.00000
  O7 O 0.90436 0.33144 0.98461 1.00000
  O8 O 0.58174 0.06857 0.90518 1.00000
  O9 O 0.16339 0.06857 0.48683 1.00000
  O10 O 0.91187 0.91187 0.00000 1.00000
  O11 O 0.87639 0.37639 0.50000 1.00000
  O12 O 0.16367 0.66367 0.50000 1.00000
  O13 O 0.58174 0.67656 0.51317 1.00000
  O14 O 0.90436 0.91975 0.57292 1.00000

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