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PmSm5Sb6

Alexandria ALEX

Alex-ID: agm032602375 · Space group: C2/m (#12)

Basic Information

Formula
PmSm5Sb6
Alex-ID
agm032602375
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.20
ų
Cell a
9.9982
Å
Cell b
9.9982
Å
Cell c
8.9410
Å
α angle
77.13
°
β angle
77.13
°
γ angle
25.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm5Sb6
Pm
1.00 · 8.3%
Sm
5.00 · 41.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-1.1761
eV/atom
Corrected total energy
-67.2163
eV
Raw total energy
-67.2163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
1.8218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

PmSm3Sb4 SmSb

Computed at

2024-10-16 08:38:15.954896

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: agm032602375).

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 agm032602375
data_agm032602375
_cell_length_a     9.99821
_cell_length_b     9.99821
_cell_length_c     8.94104
_cell_angle_alpha  77.13032
_cell_angle_beta   77.13032
_cell_angle_gamma  25.90926
_cell_volume       380.19926
_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
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.83347 0.83347 0.83302 1.00000
  Sm3 Sm 0.16653 0.16653 0.16698 1.00000
  Sm4 Sm 0.83322 0.83322 0.33322 1.00000
  Sm5 Sm 0.16678 0.16678 0.66678 1.00000
  Sb1 Sb 0.33294 0.33294 0.08334 1.00000
  Sb2 Sb 0.66664 0.66664 0.41689 1.00000
  Sb3 Sb 0.66706 0.66706 0.91666 1.00000
  Sb4 Sb 0.00012 0.00012 0.74901 1.00000
  Sb5 Sb 0.99988 0.99988 0.25099 1.00000
  Sb6 Sb 0.33336 0.33336 0.58311 1.00000
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