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Pm3CoCu

Alexandria ALEX

Alex-ID: agm003714366 · Space group: P2_1/m (#11)

Basic Information

Formula
Pm3CoCu
Alex-ID
agm003714366
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
250.28
ų
Cell a
3.8185
Å
Cell b
8.3214
Å
Cell c
8.3239
Å
α angle
108.87
°
β angle
90.00
°
γ angle
90.00
°

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
0.0462
eV/atom
Formation energy
-0.0785
eV/atom
Corrected total energy
-51.8558
eV
Raw total energy
-51.8558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
9.2243
Total magnetisation
0.1935
μB

Additional Information

Prototype ID

ABC3_5046_spg11

Decomposition

Pm5Co2 PmCo PmCu

Computed at

2022-04-15 17:32:05.893419

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: agm003714366).

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 agm003714366
data_agm003714366
_cell_length_a     3.81854
_cell_length_b     8.32143
_cell_length_c     8.32391
_cell_angle_alpha  108.87015
_cell_angle_beta   89.99995
_cell_angle_gamma  89.99994
_cell_volume       250.28266
_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 0.75001 0.66413 0.39458 1.00000
  Pm2 Pm 0.24999 0.33587 0.60542 1.00000
  Pm3 Pm 0.74999 0.31965 0.97447 1.00000
  Pm4 Pm 0.25000 0.94410 0.76740 1.00000
  Pm5 Pm 0.25001 0.68035 0.02553 1.00000
  Pm6 Pm 0.75000 0.05590 0.23260 1.00000
  Co1 Co 0.25001 0.93880 0.42176 1.00000
  Co2 Co 0.74999 0.06120 0.57824 1.00000
  Cu1 Cu 0.25000 0.35589 0.24512 1.00000
  Cu2 Cu 0.75000 0.64411 0.75488 1.00000
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