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Sm3SbP2

Alexandria ALEX

Alex-ID: agm005805409 · Space group: Cmcm (#63)

Basic Information

Formula
Sm3SbP2
Alex-ID
agm005805409
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
329.64
ų
Cell a
4.7385
Å
Cell b
7.3378
Å
Cell c
10.0170
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3SbP2
Sm
6.00 · 50.0%
Sb
2.00 · 16.7%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4185
eV/atom
Formation energy
-1.0198
eV/atom
Corrected total energy
-70.4630
eV
Raw total energy
-70.4630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1347
eV
DOS at Fermi level
2.6214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1005_spg63

Decomposition

SmSb SmP

Computed at

2023-08-24 07:37:17.002207

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: agm005805409).

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 agm005805409
data_agm005805409
_cell_length_a     4.73845
_cell_length_b     7.33780
_cell_length_c     10.01701
_cell_angle_alpha  89.99997
_cell_angle_beta   90.00000
_cell_angle_gamma  108.83716
_cell_volume       329.63518
_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 0.62130 0.24260 0.05686 1.00000
  Sm2 Sm 0.09847 0.19694 0.75000 1.00000
  Sm3 Sm 0.62130 0.24260 0.44314 1.00000
  Sm4 Sm 0.90153 0.80306 0.25000 1.00000
  Sm5 Sm 0.37870 0.75740 0.94314 1.00000
  Sm6 Sm 0.37870 0.75740 0.55686 1.00000
  Sb1 Sb 0.23133 0.46266 0.25000 1.00000
  Sb2 Sb 0.76867 0.53734 0.75000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  P3 P 0.48712 0.97425 0.25000 1.00000
  P4 P 0.51288 0.02575 0.75000 1.00000
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