Navigation

HEAS Data Platform · Materials Science Database

Pm6GaCo3

Alexandria ALEX

Alex-ID: agm005990535 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Pm6GaCo3
Alex-ID
agm005990535
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
521.16
ų
Cell a
3.7835
Å
Cell b
10.7006
Å
Cell c
13.5706
Å
α angle
108.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6GaCo3
Pm
12.00 · 60.0%
Ga
2.00 · 10.0%
Co
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0967
eV/atom
Formation energy
-0.1060
eV/atom
Corrected total energy
-107.9294
eV
Raw total energy
-107.9294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
19.4486
Total magnetisation
0.3326
μB

Additional Information

Prototype ID

AB3C6_1186_spg11

Decomposition

Pm5Co2 PmGa PmCo

Computed at

2023-09-14 08:44:22

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: agm005990535).

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 agm005990535
data_agm005990535
_cell_length_a     3.78347
_cell_length_b     10.70064
_cell_length_c     13.57059
_cell_angle_alpha  108.45535
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       521.15768
_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 0.75000 0.52718 0.62003 1.00000
  Pm2 Pm 0.25000 0.47282 0.37997 1.00000
  Pm3 Pm 0.75000 0.83129 0.09645 1.00000
  Pm4 Pm 0.25000 0.16871 0.90355 1.00000
  Pm5 Pm 0.75000 0.44095 0.09028 1.00000
  Pm6 Pm 0.25000 0.55905 0.90972 1.00000
  Pm7 Pm 0.75000 0.72363 0.30874 1.00000
  Pm8 Pm 0.25000 0.27637 0.69126 1.00000
  Pm9 Pm 0.75000 0.14672 0.44077 1.00000
  Pm10 Pm 0.25000 0.85328 0.55923 1.00000
  Pm11 Pm 0.75000 0.84544 0.82179 1.00000
  Pm12 Pm 0.25000 0.15456 0.17821 1.00000
  Ga1 Ga 0.75000 0.05898 0.70524 1.00000
  Ga2 Ga 0.25000 0.94102 0.29476 1.00000
  Co1 Co 0.75000 0.35119 0.85778 1.00000
  Co2 Co 0.25000 0.64881 0.14222 1.00000
  Co3 Co 0.75000 0.65883 0.48053 1.00000
  Co4 Co 0.25000 0.34117 0.51947 1.00000
  Co5 Co 0.75000 0.06414 0.02248 1.00000
  Co6 Co 0.25000 0.93586 0.97752 1.00000
Get direct link