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Pm2YCo2

Alexandria ALEX

Alex-ID: agm003399093 · Space group: C2/m (#12)

Basic Information

Formula
Pm2YCo2
Alex-ID
agm003399093
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.74
ų
Cell a
3.7914
Å
Cell b
5.6780
Å
Cell c
5.9612
Å
α angle
103.82
°
β angle
108.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2YCo2
Pm
2.00 · 40.0%
Y
1.00 · 20.0%
Co
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1541
eV/atom
Formation energy
0.0222
eV/atom
Corrected total energy
-30.1006
eV
Raw total energy
-30.1006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
5.7718
Total magnetisation
-0.0059
μB

Additional Information

Prototype ID

AB2C2_11_spg12

Decomposition

PmYCo2 Pm5Co2 YCo

Computed at

2022-02-10 04:57:02.356552

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: agm003399093).

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 agm003399093
data_agm003399093
_cell_length_a     3.79135
_cell_length_b     5.67802
_cell_length_c     5.96125
_cell_angle_alpha  103.81803
_cell_angle_beta   108.54201
_cell_angle_gamma  90.00000
_cell_volume       117.74451
_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 0.35400 0.41526 0.70799 1.00000
  Pm2 Pm 0.64600 0.58474 0.29201 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.72259 0.09876 0.44519 1.00000
  Co2 Co 0.27741 0.90124 0.55481 1.00000
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