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HoEr3Ag4

Alexandria ALEX

Alex-ID: agm017444949 · Space group: I4/mmm (#139)

Basic Information

Formula
HoEr3Ag4
Alex-ID
agm017444949
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
188.16
ų
Cell a
8.0354
Å
Cell b
8.0354
Å
Cell c
8.0354
Å
α angle
142.83
°
β angle
142.83
°
γ angle
53.58
°

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
0.0028
eV/atom
Formation energy
-0.3324
eV/atom
Corrected total energy
-32.3316
eV
Raw total energy
-32.3316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4769
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

HoEr2Ag3 HoEr5Ag6

Computed at

2024-11-14 00:38:35.552077

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: agm017444949).

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 agm017444949
data_agm017444949
_cell_length_a     8.03540
_cell_length_b     8.03540
_cell_length_c     8.03540
_cell_angle_alpha  142.83231
_cell_angle_beta   142.83231
_cell_angle_gamma  53.57704
_cell_volume       188.15636
_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 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.25039 0.25039 0.00000 1.00000
  Er3 Er 0.74961 0.74961 0.00000 1.00000
  Ag1 Ag 0.87454 0.37454 0.50000 1.00000
  Ag2 Ag 0.12546 0.62546 0.50000 1.00000
  Ag3 Ag 0.62546 0.12546 0.50000 1.00000
  Ag4 Ag 0.37454 0.87454 0.50000 1.00000
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