Navigation

HEAS Data Platform · Materials Science Database

Pr8Cu2Os

Alexandria ALEX

Alex-ID: agm006017758 · Space group: Cm (#8)

Basic Information

Formula
Pr8Cu2Os
Alex-ID
agm006017758
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
344.13
ų
Cell a
6.5147
Å
Cell b
7.8871
Å
Cell c
7.8871
Å
α angle
110.20
°
β angle
104.10
°
γ angle
104.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Cu2Os
Pr
8.00 · 72.7%
Os
1.00 · 9.1%
Cu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1375
eV/atom
Formation energy
0.0623
eV/atom
Corrected total energy
-57.1360
eV
Raw total energy
-57.1360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0343
eV
DOS at Fermi level
14.3166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1400_spg5

Decomposition

Pr3Os PrCu Pr

Computed at

2023-10-12 16:10:12.544435

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: agm006017758).

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 agm006017758
data_agm006017758
_cell_length_a     6.51468
_cell_length_b     7.88712
_cell_length_c     7.88712
_cell_angle_alpha  110.19640
_cell_angle_beta   104.10171
_cell_angle_gamma  104.10172
_cell_volume       344.13343
_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
  Pr1 Pr 0.61134 0.36363 0.09459 1.00000
  Pr2 Pr 0.61134 0.09459 0.36363 1.00000
  Pr3 Pr 0.20630 0.36748 0.36748 1.00000
  Pr4 Pr 0.94756 0.15251 0.84223 1.00000
  Pr5 Pr 0.94756 0.84223 0.15251 1.00000
  Pr6 Pr 0.78528 0.63754 0.63754 1.00000
  Pr7 Pr 0.31226 0.91310 0.62802 1.00000
  Pr8 Pr 0.31226 0.62802 0.91310 1.00000
  Os1 Os 0.24204 0.99857 0.99857 1.00000
  Cu1 Cu 0.51186 0.70611 0.33014 1.00000
  Cu2 Cu 0.51186 0.33014 0.70611 1.00000
Get direct link