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PmGaSb2

Alexandria ALEX

Alex-ID: agm005706409 · Space group: C2/m (#12)

Basic Information

Formula
PmGaSb2
Alex-ID
agm005706409
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.51
ų
Cell a
4.3638
Å
Cell b
4.3638
Å
Cell c
11.4433
Å
α angle
94.58
°
β angle
94.58
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmGaSb2
Pm
2.00 · 25.0%
Ga
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1328
eV/atom
Formation energy
-0.5420
eV/atom
Corrected total energy
-36.3856
eV
Raw total energy
-36.3856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1022
eV
DOS at Fermi level
3.7267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_528_spg139

Decomposition

GaSb PmSb

Computed at

2023-07-12 02:24:54.609490

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: agm005706409).

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 agm005706409
data_agm005706409
_cell_length_a     4.36380
_cell_length_b     4.36380
_cell_length_c     11.44328
_cell_angle_alpha  94.58474
_cell_angle_beta   94.58475
_cell_angle_gamma  90.03814
_cell_volume       216.51381
_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 0.95344 0.95344 0.78177 1.00000
  Pm2 Pm 0.04656 0.04656 0.21823 1.00000
  Ga1 Ga 0.21746 0.78254 0.50000 1.00000
  Ga2 Ga 0.78254 0.21746 0.50000 1.00000
  Sb1 Sb 0.56470 0.56470 0.30750 1.00000
  Sb2 Sb 0.43530 0.43530 0.69250 1.00000
  Sb3 Sb 0.50000 0.00000 0.00000 1.00000
  Sb4 Sb 0.00000 0.50000 0.00000 1.00000
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