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Pr6Er8Os

Alexandria ALEX

Alex-ID: agm072338579 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pr6Er8Os
Alex-ID
agm072338579
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
488.54
ų
Cell a
8.2106
Å
Cell b
8.2106
Å
Cell c
8.2106
Å
α angle
72.31
°
β angle
72.31
°
γ angle
72.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Er8Os
Pr
6.00 · 40.0%
Er
8.00 · 53.3%
Os
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
-0.0303
eV/atom
Corrected total energy
-76.8906
eV
Raw total energy
-76.8906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0490
eV
DOS at Fermi level
19.6608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Pr2Er7 Er3Os Pr

Computed at

2024-10-07 04:17:25.421013

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: agm072338579).

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 agm072338579
data_agm072338579
_cell_length_a     8.21064
_cell_length_b     8.21064
_cell_length_c     8.21064
_cell_angle_alpha  72.30521
_cell_angle_beta   72.30521
_cell_angle_gamma  72.30521
_cell_volume       488.54299
_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 0.17639 0.60818 0.45496 1.00000
  Pr2 Pr 0.45496 0.17639 0.60818 1.00000
  Pr3 Pr 0.60818 0.45496 0.17639 1.00000
  Pr4 Pr 0.82361 0.39182 0.54504 1.00000
  Pr5 Pr 0.54504 0.82361 0.39182 1.00000
  Pr6 Pr 0.39182 0.54504 0.82361 1.00000
  Er1 Er 0.24893 0.24893 0.24893 1.00000
  Er2 Er 0.75107 0.75107 0.75107 1.00000
  Er3 Er 0.88927 0.04077 0.33332 1.00000
  Er4 Er 0.33332 0.88927 0.04077 1.00000
  Er5 Er 0.04077 0.33332 0.88927 1.00000
  Er6 Er 0.11073 0.95923 0.66668 1.00000
  Er7 Er 0.66668 0.11073 0.95923 1.00000
  Er8 Er 0.95923 0.66668 0.11073 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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