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Pm8Os3Au2

Alexandria ALEX

Alex-ID: agm005642849 · Space group: Cmmm (#65)

Basic Information

Formula
Pm8Os3Au2
Alex-ID
agm005642849
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
361.47
ų
Cell a
4.9654
Å
Cell b
9.9755
Å
Cell c
8.8362
Å
α angle
124.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Os3Au2
Pm
8.00 · 61.5%
Os
3.00 · 23.1%
Au
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
-0.2718
eV/atom
Corrected total energy
-81.7823
eV
Raw total energy
-81.7822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
8.0277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Pm5OsAu2 Pm5Os2 PmOs2

Computed at

2023-06-16 04:54:03.414205

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: agm005642849).

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 agm005642849
data_agm005642849
_cell_length_a     4.96536
_cell_length_b     9.97550
_cell_length_c     8.83615
_cell_angle_alpha  124.31994
_cell_angle_beta   89.99998
_cell_angle_gamma  89.99999
_cell_volume       361.47412
_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 0.00000 0.61184 0.22498 1.00000
  Pm2 Pm 1.00000 0.38816 0.77502 1.00000
  Pm3 Pm 1.00000 0.11686 0.23445 1.00000
  Pm4 Pm 0.00000 0.88314 0.76555 1.00000
  Pm5 Pm 0.50000 0.63902 0.77036 1.00000
  Pm6 Pm 0.50000 0.13290 0.77141 1.00000
  Pm7 Pm 0.50000 0.86710 0.22859 1.00000
  Pm8 Pm 0.50000 0.36098 0.22964 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 1.00000 0.24989 0.00010 1.00000
  Os3 Os 0.00000 0.75011 0.99990 1.00000
  Au1 Au 0.50000 0.25649 0.51323 1.00000
  Au2 Au 0.50000 0.74351 0.48677 1.00000
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