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PmCu2Ag

Alexandria ALEX

Alex-ID: agm005802240 · Space group: P2_1/m (#11)

Basic Information

Formula
PmCu2Ag
Alex-ID
agm005802240
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
156.26
ų
Cell a
4.3299
Å
Cell b
4.7391
Å
Cell c
7.6920
Å
α angle
98.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmCu2Ag
Pm
2.00 · 25.0%
Cu
4.00 · 50.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
-0.1091
eV/atom
Corrected total energy
-32.7161
eV
Raw total energy
-32.7161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0496
eV
DOS at Fermi level
5.3479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3100_spg1

Decomposition

PmCu4Ag PmCuAg

Computed at

2023-07-11 23:41:46.762284

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: agm005802240).

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 agm005802240
data_agm005802240
_cell_length_a     4.32995
_cell_length_b     4.73912
_cell_length_c     7.69196
_cell_angle_alpha  98.12290
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.25665
_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 0.75000 0.57959 0.20879 1.00000
  Pm2 Pm 0.25000 0.42041 0.79121 1.00000
  Cu1 Cu 0.75000 0.13557 0.51248 1.00000
  Cu2 Cu 0.25000 0.86443 0.48752 1.00000
  Cu3 Cu 0.75000 0.64627 0.57991 1.00000
  Cu4 Cu 0.25000 0.35373 0.42009 1.00000
  Ag1 Ag 0.75000 0.97169 0.88280 1.00000
  Ag2 Ag 0.25000 0.02831 0.11720 1.00000
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