Navigation

HEAS Data Platform · Materials Science Database

HoEr2NbRu4

Alexandria ALEX

Alex-ID: agm045647580 · Space group: Cmmm (#65)

Basic Information

Formula
HoEr2NbRu4
Alex-ID
agm045647580
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
146.42
ų
Cell a
5.7826
Å
Cell b
5.7826
Å
Cell c
4.6478
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr2NbRu4
Ho
1.00 · 12.5%
Er
2.00 · 25.0%
Nb
1.00 · 12.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-0.3788
eV/atom
Corrected total energy
-63.9077
eV
Raw total energy
-63.9077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
4.6530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_45_spg23

Decomposition

Er2NbRu3 HoRu2 Ho4Ru3

Computed at

2025-03-05 06:45:54

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: agm045647580).

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 agm045647580
data_agm045647580
_cell_length_a     5.78256
_cell_length_b     5.78256
_cell_length_c     4.64780
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.58396
_cell_volume       146.42284
_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 0.24924 0.75076 0.50000 1.00000
  Er2 Er 0.75076 0.24924 0.50000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.50000 0.00000 1.00000
  Ru3 Ru 0.26953 0.26953 0.50000 1.00000
  Ru4 Ru 0.73047 0.73047 0.50000 1.00000
Get direct link