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Pm3CoAg2

Alexandria ALEX

Alex-ID: agm038847293 · Space group: Cmmm (#65)

Basic Information

Formula
Pm3CoAg2
Alex-ID
agm038847293
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
143.46
ų
Cell a
8.1349
Å
Cell b
8.1349
Å
Cell c
3.5563
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3CoAg2
Pm
3.00 · 50.0%
Co
1.00 · 16.7%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-0.1757
eV/atom
Corrected total energy
-28.1323
eV
Raw total energy
-28.1323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
5.3049
Total magnetisation
0.3107
μB

Additional Information

Prototype ID

AB2C3_4640_spg44

Decomposition

PmCo PmAg

Computed at

2025-04-13 15:36:54

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: agm038847293).

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 agm038847293
data_agm038847293
_cell_length_a     8.13487
_cell_length_b     8.13487
_cell_length_c     3.55635
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.44182
_cell_volume       143.45856
_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 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.64740 0.35260 0.50000 1.00000
  Pm3 Pm 0.35260 0.64740 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.17848 0.82152 0.00000 1.00000
  Ag2 Ag 0.82152 0.17848 0.00000 1.00000
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