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Pm3Ag2Os

Alexandria ALEX

Alex-ID: agm018366188 · Space group: P-1 (#2)

Basic Information

Formula
Pm3Ag2Os
Alex-ID
agm018366188
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
304.71
ų
Cell a
6.0995
Å
Cell b
7.4557
Å
Cell c
7.6901
Å
α angle
94.59
°
β angle
109.68
°
γ angle
108.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ag2Os
Pm
6.00 · 50.0%
Ag
4.00 · 33.3%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.2166
eV/atom
Corrected total energy
-64.9676
eV
Raw total energy
-64.9676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
9.9728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_172_spg2

Decomposition

Pm5AgOs2 PmAg PmOs2

Computed at

2025-01-20 10:34:00

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: agm018366188).

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 agm018366188
data_agm018366188
_cell_length_a     6.09953
_cell_length_b     7.45571
_cell_length_c     7.69009
_cell_angle_alpha  94.59108
_cell_angle_beta   109.68172
_cell_angle_gamma  108.78010
_cell_volume       304.70791
_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 0.90616 0.20621 0.45041 1.00000
  Pm2 Pm 0.09384 0.79379 0.54959 1.00000
  Pm3 Pm 0.40227 0.44395 0.25836 1.00000
  Pm4 Pm 0.74212 0.08959 0.84502 1.00000
  Pm5 Pm 0.25788 0.91041 0.15498 1.00000
  Pm6 Pm 0.59773 0.55605 0.74164 1.00000
  Ag1 Ag 0.87495 0.48274 0.14354 1.00000
  Ag2 Ag 0.71064 0.80958 0.14290 1.00000
  Ag3 Ag 0.28936 0.19042 0.85710 1.00000
  Ag4 Ag 0.12505 0.51726 0.85646 1.00000
  Os1 Os 0.40762 0.17226 0.50680 1.00000
  Os2 Os 0.59238 0.82774 0.49320 1.00000
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