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HoErAu

Alexandria ALEX

Alex-ID: agm005670148 · Space group: R3m (#160)

Basic Information

Formula
HoErAu
Alex-ID
agm005670148
Elements
3
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
159.19
ų
Cell a
4.9705
Å
Cell b
4.9705
Å
Cell c
7.9744
Å
α angle
90.03
°
β angle
108.12
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoErAu
Ho
2.00 · 33.3%
Er
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1738
eV/atom
Formation energy
-0.4787
eV/atom
Corrected total energy
-27.7099
eV
Raw total energy
-27.7099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
5.5549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7870_spg166

Decomposition

HoErAu

Computed at

2023-06-17 16:54:49.342458

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: agm005670148).

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 agm005670148
data_agm005670148
_cell_length_a     4.97047
_cell_length_b     4.97047
_cell_length_c     7.97438
_cell_angle_alpha  90.02603
_cell_angle_beta   108.12285
_cell_angle_gamma  120.01512
_cell_volume       159.18669
_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 0.04577 0.15611 0.20188 1.00000
  Ho2 Ho 0.72006 0.99335 0.71341 1.00000
  Er1 Er 0.55959 0.41321 0.97281 1.00000
  Er2 Er 0.88556 0.57613 0.46169 1.00000
  Au1 Au 0.15185 0.70945 0.86130 1.00000
  Au2 Au 0.45465 0.86042 0.31507 1.00000
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