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Pm2CuAgO5

Alexandria ALEX

Alex-ID: agm005145018 · Space group: P4/mbm (#127)

Basic Information

Formula
Pm2CuAgO5
Alex-ID
agm005145018
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
251.44
ų
Cell a
5.5200
Å
Cell b
6.7491
Å
Cell c
6.7491
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2CuAgO5
Pm
4.00 · 22.2%
Cu
2.00 · 11.1%
Ag
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1223
eV/atom
Formation energy
-2.3407
eV/atom
Corrected total energy
-124.7391
eV
Raw total energy
-117.7162
eV

Electronic Structure

Indirect band gap
0.5448
eV
Direct band gap
0.6529
eV
DOS at Fermi level
-0.3784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_244_spg127

Decomposition

PmO2 PmAgO2 Pm(CuO2)2

Computed at

2023-01-17 10:22:42.170069

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: agm005145018).

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 agm005145018
data_agm005145018
_cell_length_a     5.52000
_cell_length_b     6.74914
_cell_length_c     6.74914
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.44095
_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 0.67703 0.17703 1.00000
  Pm2 Pm 0.50000 0.17703 0.32297 1.00000
  Pm3 Pm 0.50000 0.82297 0.67703 1.00000
  Pm4 Pm 0.50000 0.32297 0.82297 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 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 0.24398 0.12979 0.62979 1.00000
  O4 O 0.24398 0.87021 0.37021 1.00000
  O5 O 0.24398 0.37021 0.12979 1.00000
  O6 O 0.24398 0.62979 0.87021 1.00000
  O7 O 0.75602 0.12979 0.62979 1.00000
  O8 O 0.75602 0.62979 0.87021 1.00000
  O9 O 0.75602 0.87021 0.37021 1.00000
  O10 O 0.75602 0.37021 0.12979 1.00000
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