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SmVSb3

Alexandria ALEX

Alex-ID: agm005259520 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
SmVSb3
Alex-ID
agm005259520
Elements
3
Sites
20
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
584.10
ų
Cell a
5.5953
Å
Cell b
10.0808
Å
Cell c
10.3554
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmVSb3
Sm
4.00 · 20.0%
V
4.00 · 20.0%
Sb
12.00 · 60.0%

Energy & Stability

Energy above hull
0.4070
eV/atom
Formation energy
-0.1304
eV/atom
Corrected total energy
-107.4452
eV
Raw total energy
-107.4452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
13.9246
Total magnetisation
7.0318
μB

Additional Information

Prototype ID

ABC3_9717_spg51

Decomposition

Sm2Sb5 V3Sb Sb

Computed at

2023-05-08 16:18:40.415730

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: agm005259520).

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 agm005259520
data_agm005259520
_cell_length_a     5.59528
_cell_length_b     10.08079
_cell_length_c     10.35540
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       584.09540
_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 0.25035 0.23204 0.25000 1.00000
  Sm2 Sm 0.24965 0.23204 0.75000 1.00000
  Sm3 Sm 0.74965 0.76796 0.75000 1.00000
  Sm4 Sm 0.75035 0.76796 0.25000 1.00000
  V1 V 0.75000 0.31700 0.00000 1.00000
  V2 V 0.25000 0.68300 0.00000 1.00000
  V3 V 0.25000 0.68300 0.50000 1.00000
  V4 V 0.75000 0.31700 0.50000 1.00000
  Sb1 Sb 0.75000 0.60454 0.50000 1.00000
  Sb2 Sb 0.75027 0.41265 0.25000 1.00000
  Sb3 Sb 0.75034 0.11539 0.25000 1.00000
  Sb4 Sb 0.75000 0.60454 0.00000 1.00000
  Sb5 Sb 0.25000 0.39546 0.00000 1.00000
  Sb6 Sb 0.24966 0.88461 0.75000 1.00000
  Sb7 Sb 0.24973 0.58735 0.75000 1.00000
  Sb8 Sb 0.74966 0.11539 0.75000 1.00000
  Sb9 Sb 0.74973 0.41265 0.75000 1.00000
  Sb10 Sb 0.25000 0.39546 0.50000 1.00000
  Sb11 Sb 0.25027 0.58735 0.25000 1.00000
  Sb12 Sb 0.25034 0.88461 0.25000 1.00000
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