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Pm3Al2Os7

Alexandria ALEX

Alex-ID: agm025715401 · Space group: R-3m (#166)

Basic Information

Formula
Pm3Al2Os7
Alex-ID
agm025715401
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
217.08
ų
Cell a
5.4310
Å
Cell b
5.4310
Å
Cell c
9.0617
Å
α angle
72.62
°
β angle
107.38
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Al2Os7
Pm
3.00 · 25.0%
Al
2.00 · 16.7%
Os
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2553
eV/atom
Corrected total energy
-103.4147
eV
Raw total energy
-103.4147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2082
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Pm3Al2Os7

Computed at

2025-05-15 09:28:32

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: agm025715401).

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 agm025715401
data_agm025715401
_cell_length_a     5.43099
_cell_length_b     5.43099
_cell_length_c     9.06174
_cell_angle_alpha  72.62115
_cell_angle_beta   107.37885
_cell_angle_gamma  120.09087
_cell_volume       217.08428
_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 0.00000 0.00000 1.00000
  Pm2 Pm 0.85807 0.14193 0.57489 1.00000
  Pm3 Pm 0.14193 0.85807 0.42511 1.00000
  Al1 Al 0.66460 0.33540 0.99360 1.00000
  Al2 Al 0.33540 0.66460 0.00640 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.41383 0.07382 0.75440 1.00000
  Os3 Os 0.92618 0.58617 0.75440 1.00000
  Os4 Os 0.41526 0.58474 0.75453 1.00000
  Os5 Os 0.58617 0.92618 0.24560 1.00000
  Os6 Os 0.58474 0.41526 0.24547 1.00000
  Os7 Os 0.07382 0.41383 0.24560 1.00000
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