NaSm(MoO4)2

Alexandria ALEX

Alex-ID: agm019388407 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula

NaSm(MoO4)2

Alex-ID

agm019388407

Elements

Sites

Space group

P2/c (#13)

Crystal system

monoclinic

Volume

319.60

Å³

Cell a

5.2546

Cell b

5.7835

Cell c

10.5358

α angle

90.00

β angle

93.48

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaSm(MoO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0267

eV/atom

Formation energy

-2.5478

eV/atom

Corrected total energy

-195.8878

Raw total energy

-170.5271

Electronic Structure

Indirect band gap

2.8699

Direct band gap

2.9349

DOS at Fermi level

0.0000

Total magnetisation

-0.0003

μB

Additional Information

Prototype ID

ABC2D8_1894_spg13

Decomposition

Na5Sm(MoO4)4 Sm2(MoO4)3

Computed at

2025-01-15 21:58:54

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: agm019388407).

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 agm019388407
data_agm019388407
_cell_length_a     5.25465
_cell_length_b     5.78355
_cell_length_c     10.53583
_cell_angle_alpha  90.00000
_cell_angle_beta   93.48488
_cell_angle_gamma  90.00000
_cell_volume       319.59701
_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
  Na1 Na 0.25000 0.68482 0.00000 1.00000
  Na2 Na 0.75000 0.31518 0.00000 1.00000
  Sm1 Sm 0.25000 0.74424 0.50000 1.00000
  Sm2 Sm 0.75000 0.25576 0.50000 1.00000
  Mo1 Mo 0.71582 0.81695 0.74914 1.00000
  Mo2 Mo 0.28418 0.18305 0.25086 1.00000
  Mo3 Mo 0.78418 0.81695 0.25086 1.00000
  Mo4 Mo 0.21582 0.18305 0.74914 1.00000
  O1 O 0.37507 0.36044 0.86221 1.00000
  O2 O 0.62493 0.63956 0.13779 1.00000
  O3 O 0.12493 0.36044 0.13779 1.00000
  O4 O 0.87507 0.63956 0.86221 1.00000
  O5 O 0.42319 0.89331 0.83462 1.00000
  O6 O 0.57681 0.10669 0.16538 1.00000
  O7 O 0.07681 0.89331 0.16538 1.00000
  O8 O 0.92319 0.10669 0.83462 1.00000
  O9 O 0.96785 0.93051 0.62708 1.00000
  O10 O 0.03215 0.06949 0.37292 1.00000
  O11 O 0.53215 0.93051 0.37292 1.00000
  O12 O 0.46785 0.06949 0.62708 1.00000
  O13 O 0.10296 0.39745 0.62783 1.00000
  O14 O 0.89704 0.60255 0.37217 1.00000
  O15 O 0.39704 0.39745 0.37217 1.00000
  O16 O 0.60296 0.60255 0.62783 1.00000

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