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PaCoAg

Alexandria ALEX

Alex-ID: agm005692312 · Space group: Cmcm (#63)

Basic Information

Formula
PaCoAg
Alex-ID
agm005692312
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
112.18
ų
Cell a
3.5294
Å
Cell b
3.6953
Å
Cell c
8.7808
Å
α angle
90.00
°
β angle
101.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaCoAg
Pa
2.00 · 33.3%
Co
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-0.2441
eV/atom
Corrected total energy
-40.4122
eV
Raw total energy
-40.4122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
4.5964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9289_spg35

Decomposition

PaCo Ag

Computed at

2023-06-17 05:12:06.676501

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: agm005692312).

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 agm005692312
data_agm005692312
_cell_length_a     3.52940
_cell_length_b     3.69527
_cell_length_c     8.78076
_cell_angle_alpha  90.00000
_cell_angle_beta   101.59389
_cell_angle_gamma  90.00000
_cell_volume       112.18291
_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
  Pa1 Pa 0.59235 0.75000 0.18471 1.00000
  Pa2 Pa 0.40765 0.25000 0.81529 1.00000
  Co1 Co 0.94494 0.75000 0.88987 1.00000
  Co2 Co 0.05506 0.25000 0.11013 1.00000
  Ag1 Ag 0.78744 0.75000 0.57488 1.00000
  Ag2 Ag 0.21256 0.25000 0.42512 1.00000
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