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Pm4Cu2Ag

Alexandria ALEX

Alex-ID: agm005992102 · Space group: R-3m (#166)

Basic Information

Formula
Pm4Cu2Ag
Alex-ID
agm005992102
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
183.85
ų
Cell a
5.0933
Å
Cell b
5.0933
Å
Cell c
8.6958
Å
α angle
72.97
°
β angle
72.97
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Cu2Ag
Ag
1.00 · 14.3%
Cu
2.00 · 28.6%
Pm
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1324
eV/atom
Formation energy
-0.0431
eV/atom
Corrected total energy
-30.4756
eV
Raw total energy
-30.4756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6387
Total magnetisation
-0.0079
μB

Additional Information

Prototype ID

AB2C4_1996_spg12

Decomposition

PmCu Pm PmAg

Computed at

2023-09-13 21:45:08

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: agm005992102).

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 agm005992102
data_agm005992102
_cell_length_a     5.09331
_cell_length_b     5.09331
_cell_length_c     8.69584
_cell_angle_alpha  72.97079
_cell_angle_beta   72.97078
_cell_angle_gamma  59.99999
_cell_volume       183.85345
_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
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.74914 0.74914 0.75258 1.00000
  Cu2 Cu 0.25086 0.25086 0.24742 1.00000
  Pm1 Pm 0.87053 0.87053 0.38842 1.00000
  Pm2 Pm 0.12947 0.12947 0.61158 1.00000
  Pm3 Pm 0.61953 0.61953 0.14141 1.00000
  Pm4 Pm 0.38047 0.38047 0.85859 1.00000
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