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Pm2AgBiO5

Alexandria ALEX

Alex-ID: agm005145245 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pm2AgBiO5
Alex-ID
agm005145245
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
297.29
ų
Cell a
6.4945
Å
Cell b
6.7658
Å
Cell c
6.7658
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2AgBiO5
Pm
4.00 · 22.2%
Ag
2.00 · 11.1%
Bi
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3873
eV/atom
Formation energy
-2.2772
eV/atom
Corrected total energy
-123.0379
eV
Raw total energy
-116.0150
eV

Electronic Structure

Indirect band gap
0.2411
eV
Direct band gap
0.6447
eV
DOS at Fermi level
0.9952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_267_spg127

Decomposition

Pm3BiO7 Bi2O3 Pm2O3 Ag

Computed at

2023-01-17 05:47:56.404669

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: agm005145245).

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 agm005145245
data_agm005145245
_cell_length_a     6.49450
_cell_length_b     6.76578
_cell_length_c     6.76578
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.29032
_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 0.67514 0.17514 1.00000
  Pm2 Pm 0.50000 0.17514 0.32486 1.00000
  Pm3 Pm 0.50000 0.82486 0.67514 1.00000
  Pm4 Pm 0.50000 0.32486 0.82486 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.27005 0.14596 0.64596 1.00000
  O4 O 0.27005 0.85404 0.35404 1.00000
  O5 O 0.27005 0.35404 0.14596 1.00000
  O6 O 0.27005 0.64596 0.85404 1.00000
  O7 O 0.72995 0.14596 0.64596 1.00000
  O8 O 0.72995 0.64596 0.85404 1.00000
  O9 O 0.72995 0.85404 0.35404 1.00000
  O10 O 0.72995 0.35404 0.14596 1.00000
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