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Pr6OsAu

Alexandria ALEX

Alex-ID: agm005802982 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr6OsAu
Alex-ID
agm005802982
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
593.92
ų
Cell a
9.8645
Å
Cell b
9.8644
Å
Cell c
8.5738
Å
α angle
110.41
°
β angle
107.22
°
γ angle
116.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6OsAu
Pr
12.00 · 75.0%
Os
2.00 · 12.5%
Au
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2643
eV/atom
Formation energy
0.0190
eV/atom
Corrected total energy
-86.1172
eV
Raw total energy
-86.1172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
19.6135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_670_spg12

Decomposition

Pr3Os Pr5OsAu2 Pr

Computed at

2023-07-25 02:18:03.347629

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: agm005802982).

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 agm005802982
data_agm005802982
_cell_length_a     9.86453
_cell_length_b     9.86438
_cell_length_c     8.57384
_cell_angle_alpha  110.41403
_cell_angle_beta   107.21566
_cell_angle_gamma  116.07611
_cell_volume       593.91610
_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 0.12649 0.68503 0.81151 1.00000
  Pr2 Pr 0.87351 0.31497 0.18849 1.00000
  Pr3 Pr 0.74198 0.61031 0.35229 1.00000
  Pr4 Pr 0.25802 0.38969 0.64771 1.00000
  Pr5 Pr 0.84003 0.17105 0.66493 1.00000
  Pr6 Pr 0.15997 0.82895 0.33507 1.00000
  Pr7 Pr 0.49389 0.82490 0.66493 1.00000
  Pr8 Pr 0.50611 0.17510 0.33507 1.00000
  Pr9 Pr 0.64795 0.85350 0.14354 1.00000
  Pr10 Pr 0.35205 0.14650 0.85646 1.00000
  Pr11 Pr 0.70997 0.50442 0.85646 1.00000
  Pr12 Pr 0.29003 0.49558 0.14354 1.00000
  Os1 Os 0.00000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
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