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Sm3SbAs2

Alexandria ALEX

Alex-ID: agm036799746 · Space group: C2/m (#12)

Basic Information

Formula
Sm3SbAs2
Alex-ID
agm036799746
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.62
ų
Cell a
7.4430
Å
Cell b
7.4430
Å
Cell c
7.4594
Å
α angle
80.43
°
β angle
99.57
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3SbAs2
Sm
6.00 · 50.0%
Sb
2.00 · 16.7%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-1.3889
eV/atom
Corrected total energy
-71.8505
eV
Raw total energy
-71.8505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2260
eV
DOS at Fermi level
2.0978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

SmSb SmAs

Computed at

2025-04-13 12:43:54

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: agm036799746).

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 agm036799746
data_agm036799746
_cell_length_a     7.44296
_cell_length_b     7.44296
_cell_length_c     7.45936
_cell_angle_alpha  80.43197
_cell_angle_beta   99.56803
_cell_angle_gamma  60.02709
_cell_volume       337.62419
_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 0.58941 0.08699 0.23928 1.00000
  Sm2 Sm 0.76346 0.23654 0.76018 1.00000
  Sm3 Sm 0.41059 0.91301 0.76072 1.00000
  Sm4 Sm 0.08699 0.58941 0.76072 1.00000
  Sm5 Sm 0.91301 0.41059 0.23928 1.00000
  Sm6 Sm 0.23654 0.76346 0.23982 1.00000
  Sb1 Sb 0.33335 0.33335 0.50000 1.00000
  Sb2 Sb 0.66665 0.66665 0.50000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
  As3 As 0.83134 0.83134 0.00000 1.00000
  As4 As 0.16866 0.16866 0.00000 1.00000
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