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PrErCu3Ag4

Alexandria ALEX

Alex-ID: agm085776507 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
PrErCu3Ag4
Alex-ID
agm085776507
Elements
4
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
177.96
ų
Cell a
5.3072
Å
Cell b
5.3072
Å
Cell c
7.2957
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrErCu3Ag4
Pr
1.00 · 11.1%
Er
1.00 · 11.1%
Cu
3.00 · 33.3%
Ag
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2502
eV/atom
Formation energy
0.0264
eV/atom
Corrected total energy
-32.9943
eV
Raw total energy
-32.9943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7339
Total magnetisation
0.4475
μB

Additional Information

Prototype ID

ABC3D4_218_spg191

Decomposition

ErCu4Ag PrAg2 ErAg2 Pr14Ag51

Computed at

2025-02-23 00:56:13

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: agm085776507).

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 agm085776507
data_agm085776507
_cell_length_a     5.30717
_cell_length_b     5.30717
_cell_length_c     7.29567
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       177.95971
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.33333 0.66667 0.80792 1.00000
  Ag2 Ag 0.66667 0.33333 0.19208 1.00000
  Ag3 Ag 0.66667 0.33333 0.80792 1.00000
  Ag4 Ag 0.33333 0.66667 0.19208 1.00000
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