Navigation

HEAS Data Platform · Materials Science Database

Pm3CoCu

Alexandria ALEX

Alex-ID: agm005762467 · Space group: C2/m (#12)

Basic Information

Formula
Pm3CoCu
Alex-ID
agm005762467
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.59
ų
Cell a
6.1704
Å
Cell b
6.1704
Å
Cell c
7.9826
Å
α angle
70.69
°
β angle
70.69
°
γ angle
62.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3CoCu
Pm
6.00 · 60.0%
Co
2.00 · 20.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-0.0783
eV/atom
Corrected total energy
-51.8543
eV
Raw total energy
-51.8543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
9.0610
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3_6628_spg12

Decomposition

Pm5Co2 PmCo PmCu

Computed at

2023-07-03 10:08:28.824232

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: agm005762467).

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 agm005762467
data_agm005762467
_cell_length_a     6.17043
_cell_length_b     6.17043
_cell_length_c     7.98261
_cell_angle_alpha  70.69493
_cell_angle_beta   70.69493
_cell_angle_gamma  62.48780
_cell_volume       248.59299
_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 0.30985 0.30985 0.85446 1.00000
  Pm2 Pm 0.69015 0.69015 0.14554 1.00000
  Pm3 Pm 0.00715 0.00715 0.76965 1.00000
  Pm4 Pm 0.99285 0.99285 0.23035 1.00000
  Pm5 Pm 0.69238 0.69238 0.66356 1.00000
  Pm6 Pm 0.30762 0.30762 0.33644 1.00000
  Co1 Co 0.31917 0.68083 1.00000 1.00000
  Co2 Co 0.68083 0.31917 0.00000 1.00000
  Cu1 Cu 0.69721 0.30279 0.50000 1.00000
  Cu2 Cu 0.30279 0.69721 0.50000 1.00000
Get direct link