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Er2HRu6Au

Alexandria ALEX

Alex-ID: agm007438045 · Space group: C2/m (#12)

Basic Information

Formula
Er2HRu6Au
Alex-ID
agm007438045
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.57
ų
Cell a
5.2775
Å
Cell b
5.2775
Å
Cell c
7.1799
Å
α angle
68.94
°
β angle
68.94
°
γ angle
62.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2HRu6Au
Er
2.00 · 20.0%
H
1.00 · 10.0%
Ru
6.00 · 60.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3247
eV/atom
Formation energy
-0.0354
eV/atom
Corrected total energy
-71.6521
eV
Raw total energy
-71.6521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0387
eV
DOS at Fermi level
10.6612
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D6_230_spg1

Decomposition

ErRu2 ErHAu Ru

Computed at

2024-05-29 10:24:51.006067

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: agm007438045).

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 agm007438045
data_agm007438045
_cell_length_a     5.27755
_cell_length_b     5.27755
_cell_length_c     7.17992
_cell_angle_alpha  68.93503
_cell_angle_beta   68.93503
_cell_angle_gamma  62.99252
_cell_volume       161.56770
_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 0.77506 0.77506 0.15046 1.00000
  Er2 Er 0.22494 0.22494 0.84954 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.18815 0.18815 0.27723 1.00000
  Ru2 Ru 0.63077 0.18224 0.39285 1.00000
  Ru3 Ru 0.18224 0.63077 0.39285 1.00000
  Ru4 Ru 0.81776 0.36923 0.60715 1.00000
  Ru5 Ru 0.36923 0.81776 0.60715 1.00000
  Ru6 Ru 0.81185 0.81185 0.72277 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
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