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Ac2CoAgO5

Alexandria ALEX

Alex-ID: agm005145213 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ac2CoAgO5
Alex-ID
agm005145213
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
291.73
ų
Cell a
5.5730
Å
Cell b
7.2351
Å
Cell c
7.2351
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2CoAgO5
Ac
4.00 · 22.2%
Co
2.00 · 11.1%
Ag
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1763
eV/atom
Formation energy
-2.3880
eV/atom
Corrected total energy
-128.9500
eV
Raw total energy
-118.1791
eV

Electronic Structure

Indirect band gap
1.2079
eV
Direct band gap
1.2960
eV
DOS at Fermi level
-0.0071
Total magnetisation
4.0141
μB

Additional Information

Prototype ID

ABC2D5_244_spg127

Decomposition

AcCoO3 AcAgO2

Computed at

2023-01-17 09:32:16.115225

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: agm005145213).

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 agm005145213
data_agm005145213
_cell_length_a     5.57305
_cell_length_b     7.23514
_cell_length_c     7.23514
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.73386
_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
  Ac1 Ac 0.50000 0.68080 0.18080 1.00000
  Ac2 Ac 0.50000 0.18080 0.31920 1.00000
  Ac3 Ac 0.50000 0.81920 0.68080 1.00000
  Ac4 Ac 0.50000 0.31920 0.81920 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 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 0.23579 0.12533 0.62533 1.00000
  O4 O 0.23579 0.87467 0.37467 1.00000
  O5 O 0.23579 0.37467 0.12533 1.00000
  O6 O 0.23579 0.62533 0.87467 1.00000
  O7 O 0.76421 0.12533 0.62533 1.00000
  O8 O 0.76421 0.62533 0.87467 1.00000
  O9 O 0.76421 0.87467 0.37467 1.00000
  O10 O 0.76421 0.37467 0.12533 1.00000
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