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Pr5(CuOs)2

Alexandria ALEX

Alex-ID: agm009673148 · Space group: Cmce (#64)

Basic Information

Formula
Pr5(CuOs)2
Alex-ID
agm009673148
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
466.13
ų
Cell a
8.7252
Å
Cell b
8.7252
Å
Cell c
7.6914
Å
α angle
90.00
°
β angle
90.00
°
γ angle
127.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(CuOs)2
Pr
10.00 · 55.6%
Cu
4.00 · 22.2%
Os
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0858
eV/atom
Formation energy
-0.0152
eV/atom
Corrected total energy
-109.6710
eV
Raw total energy
-109.6710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1014_spg15

Decomposition

Pr5Os2 PrCu2 PrOs2

Computed at

2024-03-25 04:44:24.421490

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: agm009673148).

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 agm009673148
data_agm009673148
_cell_length_a     8.72517
_cell_length_b     8.72517
_cell_length_c     7.69137
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  127.24260
_cell_volume       466.13069
_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 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Pr3 Pr 0.81817 0.54926 0.68037 1.00000
  Pr4 Pr 0.45074 0.18183 0.31963 1.00000
  Pr5 Pr 0.95074 0.68183 0.18037 1.00000
  Pr6 Pr 0.31817 0.04926 0.81963 1.00000
  Pr7 Pr 0.18183 0.45074 0.31963 1.00000
  Pr8 Pr 0.54926 0.81817 0.68037 1.00000
  Pr9 Pr 0.04926 0.31817 0.81963 1.00000
  Pr10 Pr 0.68183 0.95074 0.18037 1.00000
  Cu1 Cu 0.21487 0.78513 0.50000 1.00000
  Cu2 Cu 0.71487 0.28513 0.00000 1.00000
  Cu3 Cu 0.78513 0.21487 0.50000 1.00000
  Cu4 Cu 0.28513 0.71487 0.00000 1.00000
  Os1 Os 0.88566 0.88566 0.88817 1.00000
  Os2 Os 0.11434 0.11434 0.11183 1.00000
  Os3 Os 0.61434 0.61434 0.38817 1.00000
  Os4 Os 0.38566 0.38566 0.61183 1.00000
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