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ErH12Ru7

Alexandria ALEX

Alex-ID: agm006754087 · Space group: R32 (#155)

Basic Information

Formula
ErH12Ru7
Alex-ID
agm006754087
Elements
3
Sites
20
Space group
R32 (#155)
Crystal system
trigonal
Volume
166.27
ų
Cell a
5.5228
Å
Cell b
5.5228
Å
Cell c
5.5228
Å
α angle
95.16
°
β angle
95.16
°
γ angle
95.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErH12Ru7
Er
1.00 · 5.0%
H
12.00 · 60.0%
Ru
7.00 · 35.0%

Energy & Stability

Energy above hull
0.3094
eV/atom
Formation energy
0.1140
eV/atom
Corrected total energy
-106.0909
eV
Raw total energy
-106.0909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2460
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB7C12_348_spg146

Decomposition

H8Ru3 ErH5Ru Ru

Computed at

2024-03-05 01:25:28.687623

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: agm006754087).

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 agm006754087
data_agm006754087
_cell_length_a     5.52281
_cell_length_b     5.52281
_cell_length_c     5.52281
_cell_angle_alpha  95.16495
_cell_angle_beta   95.16495
_cell_angle_gamma  95.16495
_cell_volume       166.26892
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.29186 0.70814 1.00000
  H2 H 0.95553 0.50000 0.04447 1.00000
  H3 H 0.04447 0.95553 0.50000 1.00000
  H4 H 0.50000 0.04447 0.95553 1.00000
  H5 H 0.38213 0.08466 0.32025 1.00000
  H6 H 0.32025 0.38213 0.08466 1.00000
  H7 H 0.08466 0.32025 0.38213 1.00000
  H8 H 0.61787 0.67975 0.91534 1.00000
  H9 H 0.91534 0.61787 0.67975 1.00000
  H10 H 0.67975 0.91534 0.61787 1.00000
  H11 H 0.70814 0.50000 0.29186 1.00000
  H12 H 0.29186 0.70814 0.50000 1.00000
  Ru1 Ru 0.82813 0.17187 0.50000 1.00000
  Ru2 Ru 0.17187 0.50000 0.82813 1.00000
  Ru3 Ru 0.50000 0.82813 0.17187 1.00000
  Ru4 Ru 0.50000 0.50000 0.50000 1.00000
  Ru5 Ru 0.62743 0.37257 0.00000 1.00000
  Ru6 Ru 0.37257 0.00000 0.62743 1.00000
  Ru7 Ru 0.00000 0.62743 0.37257 1.00000
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