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Pm2AgSbO6

Alexandria ALEX

Alex-ID: agm004949941 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Pm2AgSbO6
Alex-ID
agm004949941
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
156.01
ų
Cell a
5.8730
Å
Cell b
5.8730
Å
Cell c
6.2268
Å
α angle
61.86
°
β angle
61.86
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2AgSbO6
Pm
2.00 · 20.0%
Ag
1.00 · 10.0%
Sb
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0753
eV/atom
Formation energy
-2.6548
eV/atom
Corrected total energy
-72.7722
eV
Raw total energy
-68.5585
eV

Electronic Structure

Indirect band gap
1.8841
eV
Direct band gap
2.0135
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_786_spg146

Decomposition

Pm3SbO7 Ag2O PmSbO4

Computed at

2022-07-29 05:15:26.060854

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: agm004949941).

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 agm004949941
data_agm004949941
_cell_length_a     5.87296
_cell_length_b     5.87296
_cell_length_c     6.22676
_cell_angle_alpha  61.86499
_cell_angle_beta   61.86481
_cell_angle_gamma  59.99975
_cell_volume       156.00688
_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 0.53198 0.53197 0.40410 1.00000
  Pm2 Pm 0.01809 0.01810 0.94570 1.00000
  Ag1 Ag 0.76131 0.76129 0.71603 1.00000
  Sb1 Sb 0.32570 0.32570 0.02290 1.00000
  O1 O 0.56514 0.25027 0.21166 1.00000
  O2 O 0.25026 0.97296 0.21169 1.00000
  O3 O 0.97297 0.56513 0.21170 1.00000
  O4 O 0.39104 0.68684 0.76382 1.00000
  O5 O 0.68682 0.15829 0.76381 1.00000
  O6 O 0.15829 0.39105 0.76381 1.00000
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