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ErCu3Ag2

Alexandria ALEX

Alex-ID: agm017443099 · Space group: P2_1/m (#11)

Basic Information

Formula
ErCu3Ag2
Alex-ID
agm017443099
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
203.36
ų
Cell a
5.2412
Å
Cell b
4.2609
Å
Cell c
9.2386
Å
α angle
90.00
°
β angle
99.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErCu3Ag2
Er
2.00 · 16.7%
Cu
6.00 · 50.0%
Ag
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1432
eV/atom
Formation energy
-0.0430
eV/atom
Corrected total energy
-46.0058
eV
Raw total energy
-46.0058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
6.4533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_156_spg11

Decomposition

ErAg4 ErCu4Ag Ag

Computed at

2025-04-13 19:51:37

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: agm017443099).

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 agm017443099
data_agm017443099
_cell_length_a     5.24118
_cell_length_b     4.26091
_cell_length_c     9.23855
_cell_angle_alpha  90.00000
_cell_angle_beta   99.70742
_cell_angle_gamma  90.00000
_cell_volume       203.36326
_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
  Er1 Er 0.81700 0.75000 0.71037 1.00000
  Er2 Er 0.18300 0.25000 0.28963 1.00000
  Cu1 Cu 0.62751 0.25000 0.90331 1.00000
  Cu2 Cu 0.37249 0.75000 0.09669 1.00000
  Cu3 Cu 0.63478 0.25000 0.17127 1.00000
  Cu4 Cu 0.36522 0.75000 0.82873 1.00000
  Cu5 Cu 0.15807 0.75000 0.50238 1.00000
  Cu6 Cu 0.84193 0.25000 0.49761 1.00000
  Ag1 Ag 0.86366 0.75000 0.06144 1.00000
  Ag2 Ag 0.13634 0.25000 0.93856 1.00000
  Ag3 Ag 0.35352 0.25000 0.63957 1.00000
  Ag4 Ag 0.64648 0.75000 0.36043 1.00000
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