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NaSm3V3FeO12

Alexandria ALEX

Alex-ID: agm010475876 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
NaSm3V3FeO12
Alex-ID
agm010475876
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
235.31
ų
Cell a
5.4347
Å
Cell b
5.6247
Å
Cell c
7.6977
Å
α angle
89.92
°
β angle
89.84
°
γ angle
89.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSm3V3FeO12
Na
1.00 · 5.0%
Sm
3.00 · 15.0%
V
3.00 · 15.0%
Fe
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-2.9424
eV/atom
Corrected total energy
-169.6543
eV
Raw total energy
-153.4478
eV

Electronic Structure

Indirect band gap
1.2015
eV
Direct band gap
1.3139
eV
DOS at Fermi level
-0.0062
Total magnetisation
7.0185
μB

Additional Information

Prototype ID

ABC3D3E12_21_spg1

Decomposition

SmVO4 Sm2VFeO6 V2FeO4 SmVO3 Na3VO4

Computed at

2024-04-08 07:33:37

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: agm010475876).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010475876
data_agm010475876
_cell_length_a     5.43473
_cell_length_b     5.62470
_cell_length_c     7.69770
_cell_angle_alpha  89.92169
_cell_angle_beta   89.83548
_cell_angle_gamma  89.78836
_cell_volume       235.30615
_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 0.49232 0.53844 0.75311 1.00000
  Sm1 Sm 0.01888 0.06136 0.75480 1.00000
  Sm2 Sm 0.51630 0.44115 0.24967 1.00000
  Sm3 Sm 0.98550 0.94243 0.24669 1.00000
  V1 V 0.49636 0.99722 0.50842 1.00000
  V2 V 0.99971 0.50481 0.50595 1.00000
  V3 V 0.49696 0.99436 0.99764 1.00000
  Fe1 Fe 0.00496 0.50200 0.99510 1.00000
  O1 O 0.59348 0.96804 0.73998 1.00000
  O2 O 0.91820 0.47560 0.73123 1.00000
  O3 O 0.41072 0.02557 0.25745 1.00000
  O4 O 0.09669 0.52197 0.26545 1.00000
  O5 O 0.79325 0.20063 0.04773 1.00000
  O6 O 0.70865 0.71342 0.43907 1.00000
  O7 O 0.19009 0.81101 0.53971 1.00000
  O8 O 0.31517 0.27008 0.95663 1.00000
  O9 O 0.19100 0.81433 0.96217 1.00000
  O10 O 0.29500 0.28428 0.54456 1.00000
  O11 O 0.79055 0.20788 0.44812 1.00000
  O12 O 0.68621 0.72543 0.05651 1.00000
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