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Re3H2Ru3

Alexandria ALEX

Alex-ID: agm006458481 · Space group: Pmma (#51)

Basic Information

Formula
Re3H2Ru3
Alex-ID
agm006458481
Elements
3
Sites
16
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
181.79
ų
Cell a
13.4033
Å
Cell b
2.7858
Å
Cell c
4.8686
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re3H2Ru3
Re
6.00 · 37.5%
H
4.00 · 25.0%
Ru
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0983
eV/atom
Formation energy
0.0342
eV/atom
Corrected total energy
-142.7553
eV
Raw total energy
-142.7553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_236_spg15

Decomposition

H2 ReRu

Computed at

2024-02-27 03:37:43

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: agm006458481).

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 agm006458481
data_agm006458481
_cell_length_a     13.40330
_cell_length_b     2.78579
_cell_length_c     4.86856
_cell_angle_alpha  89.98874
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.78635
_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
  Re1 Re 0.08724 0.99981 0.30795 1.00000
  Re2 Re 0.58724 0.00019 0.69205 1.00000
  Re3 Re 0.41276 0.99981 0.30795 1.00000
  Re4 Re 0.91276 0.00019 0.69205 1.00000
  Re5 Re 0.25000 0.49971 0.49185 1.00000
  Re6 Re 0.75000 0.50029 0.50815 1.00000
  H1 H 0.65720 0.00049 0.33415 1.00000
  H2 H 0.15720 0.99951 0.66585 1.00000
  H3 H 0.84280 0.00049 0.33415 1.00000
  H4 H 0.34280 0.99951 0.66585 1.00000
  Ru1 Ru 0.08169 0.49991 0.83790 1.00000
  Ru2 Ru 0.58169 0.50009 0.16210 1.00000
  Ru3 Ru 0.41831 0.49991 0.83790 1.00000
  Ru4 Ru 0.91831 0.50009 0.16210 1.00000
  Ru5 Ru 0.25000 0.99990 0.00386 1.00000
  Ru6 Ru 0.75000 0.00010 0.99614 1.00000
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