Navigation

HEAS Data Platform · Materials Science Database

PmAg2OsO6

Alexandria ALEX

Alex-ID: agm004950004 · Space group: P2_1/c (#14)

Basic Information

Formula
PmAg2OsO6
Alex-ID
agm004950004
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
273.55
ų
Cell a
5.7336
Å
Cell b
5.7632
Å
Cell c
8.2791
Å
α angle
90.00
°
β angle
90.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmAg2OsO6
Pm
2.00 · 10.0%
Ag
4.00 · 20.0%
Os
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
-1.6855
eV/atom
Corrected total energy
-136.5734
eV
Raw total energy
-128.1460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.2063
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

ABC2D6_751_spg14

Decomposition

PmAgO2 OsO4 Ag

Computed at

2022-07-29 04:40:10.596509

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: agm004950004).

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 agm004950004
data_agm004950004
_cell_length_a     5.73358
_cell_length_b     5.76323
_cell_length_c     8.27910
_cell_angle_alpha  90.00000
_cell_angle_beta   90.83141
_cell_angle_gamma  90.00000
_cell_volume       273.54574
_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 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.99384 0.98638 0.24867 1.00000
  Ag2 Ag 0.49384 0.51362 0.74867 1.00000
  Ag3 Ag 0.00616 0.01362 0.75133 1.00000
  Ag4 Ag 0.50616 0.48638 0.25133 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.50000 0.00000 1.00000
  O1 O 0.28564 0.65992 0.04153 1.00000
  O2 O 0.78564 0.84008 0.54153 1.00000
  O3 O 0.71436 0.34008 0.95847 1.00000
  O4 O 0.21436 0.15992 0.45847 1.00000
  O5 O 0.34643 0.71430 0.45423 1.00000
  O6 O 0.84643 0.78570 0.95423 1.00000
  O7 O 0.65357 0.28570 0.54577 1.00000
  O8 O 0.15357 0.21430 0.04577 1.00000
  O9 O 0.91721 0.53681 0.22279 1.00000
  O10 O 0.41721 0.96319 0.72279 1.00000
  O11 O 0.08279 0.46319 0.77721 1.00000
  O12 O 0.58279 0.03681 0.27721 1.00000
Get direct link