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PmCuOs

Alexandria ALEX

Alex-ID: agm005696573 · Space group: Imma (#74)

Basic Information

Formula
PmCuOs
Alex-ID
agm005696573
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
109.03
ų
Cell a
5.1730
Å
Cell b
5.3939
Å
Cell c
5.3939
Å
α angle
60.58
°
β angle
61.35
°
γ angle
61.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmCuOs
Pm
2.00 · 33.3%
Cu
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.1378
eV/atom
Corrected total energy
-41.1076
eV
Raw total energy
-41.1076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
3.2135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

PmCu2 PmOs2

Computed at

2023-06-17 06:43:42.691645

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: agm005696573).

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 agm005696573
data_agm005696573
_cell_length_a     5.17304
_cell_length_b     5.39392
_cell_length_c     5.39392
_cell_angle_alpha  60.58235
_cell_angle_beta   61.34562
_cell_angle_gamma  61.34562
_cell_volume       109.02557
_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 0.88270 0.36730 0.36730 1.00000
  Pm2 Pm 0.11730 0.63270 0.63270 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.00000 1.00000
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