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HoEr3Ag4

Alexandria ALEX

Alex-ID: agm017394193 · Space group: R-3m (#166)

Basic Information

Formula
HoEr3Ag4
Alex-ID
agm017394193
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
187.88
ų
Cell a
8.8514
Å
Cell b
8.8514
Å
Cell c
8.8514
Å
α angle
33.47
°
β angle
33.47
°
γ angle
33.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr3Ag4
Ho
1.00 · 12.5%
Er
3.00 · 37.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-0.3339
eV/atom
Corrected total energy
-32.3432
eV
Raw total energy
-32.3432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
3.6656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

HoEr2Ag3 HoEr5Ag6

Computed at

2024-11-01 11:57:52.659047

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: agm017394193).

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 agm017394193
data_agm017394193
_cell_length_a     8.85141
_cell_length_b     8.85141
_cell_length_c     8.85141
_cell_angle_alpha  33.47318
_cell_angle_beta   33.47318
_cell_angle_gamma  33.47318
_cell_volume       187.88154
_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
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.24992 0.24992 0.24992 1.00000
  Er2 Er 0.75008 0.75008 0.75008 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.87470 0.87470 0.87470 1.00000
  Ag2 Ag 0.37529 0.37529 0.37529 1.00000
  Ag3 Ag 0.12530 0.12530 0.12530 1.00000
  Ag4 Ag 0.62471 0.62471 0.62471 1.00000
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