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Pm2Ag3Os2

Alexandria ALEX

Alex-ID: agm010059810 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Ag3Os2
Alex-ID
agm010059810
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.45
ų
Cell a
5.5073
Å
Cell b
5.5073
Å
Cell c
7.0634
Å
α angle
68.02
°
β angle
68.02
°
γ angle
49.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Ag3Os2
Pm
2.00 · 28.6%
Ag
3.00 · 42.9%
Os
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3634
eV/atom
Formation energy
0.1582
eV/atom
Corrected total energy
-39.4072
eV
Raw total energy
-39.4072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6100
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

PmAg2 Os PmOs2

Computed at

2024-06-28 12:14:55.486172

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: agm010059810).

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 agm010059810
data_agm010059810
_cell_length_a     5.50727
_cell_length_b     5.50727
_cell_length_c     7.06336
_cell_angle_alpha  68.01963
_cell_angle_beta   68.01963
_cell_angle_gamma  49.99474
_cell_volume       149.45149
_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 0.15414 0.15414 0.22219 1.00000
  Pm2 Pm 0.84586 0.84586 0.77781 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.36899 0.36899 0.44509 1.00000
  Ag3 Ag 0.63101 0.63101 0.55491 1.00000
  Os1 Os 0.11813 0.11813 0.82289 1.00000
  Os2 Os 0.88187 0.88187 0.17711 1.00000
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