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Pm6Ga2Sb

Alexandria ALEX

Alex-ID: agm005804141 · Space group: Immm (#71)

Basic Information

Formula
Pm6Ga2Sb
Alex-ID
agm005804141
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
532.35
ų
Cell a
8.8622
Å
Cell b
8.8622
Å
Cell c
8.8622
Å
α angle
104.31
°
β angle
110.98
°
γ angle
113.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Ga2Sb
Pm
12.00 · 66.7%
Ga
4.00 · 22.2%
Sb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
-0.5015
eV/atom
Corrected total energy
-86.3972
eV
Raw total energy
-86.3972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
17.9051
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Pm5Ga3 Pm5Sb3 Pm

Computed at

2023-07-07 05:17:09.396554

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: agm005804141).

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 agm005804141
data_agm005804141
_cell_length_a     8.86223
_cell_length_b     8.86223
_cell_length_c     8.86223
_cell_angle_alpha  104.30813
_cell_angle_beta   110.98107
_cell_angle_gamma  113.25375
_cell_volume       532.34988
_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 0.53494 0.71988 0.81507 1.00000
  Pm2 Pm 0.46506 0.28012 0.18493 1.00000
  Pm3 Pm 0.09519 0.28012 0.81507 1.00000
  Pm4 Pm 0.90481 0.71988 0.18493 1.00000
  Pm5 Pm 0.79643 0.76714 0.56356 1.00000
  Pm6 Pm 0.20357 0.23286 0.43644 1.00000
  Pm7 Pm 0.20357 0.76714 0.97071 1.00000
  Pm8 Pm 0.79643 0.23286 0.02929 1.00000
  Pm9 Pm 0.70652 0.38217 0.67564 1.00000
  Pm10 Pm 0.29348 0.61783 0.32436 1.00000
  Pm11 Pm 0.29348 0.96912 0.67564 1.00000
  Pm12 Pm 0.70652 0.03088 0.32436 1.00000
  Ga1 Ga 0.50000 0.38083 0.88083 1.00000
  Ga2 Ga 0.50000 0.61917 0.11917 1.00000
  Ga3 Ga 0.63195 0.00000 0.63195 1.00000
  Ga4 Ga 0.36805 1.00000 0.36805 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
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