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Re2MoH7

Alexandria ALEX

Alex-ID: agm006205355 · Space group: R-3 (#148)

Basic Information

Formula
Re2MoH7
Alex-ID
agm006205355
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
78.61
ų
Cell a
4.8010
Å
Cell b
4.8007
Å
Cell c
4.8156
Å
α angle
119.81
°
β angle
60.04
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2MoH7
H
7.00 · 70.0%
Re
2.00 · 20.0%
Mo
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2538
eV/atom
Formation energy
0.2333
eV/atom
Corrected total energy
-56.0723
eV
Raw total energy
-56.0723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_267_spg139

Decomposition

Mo2H3 H2 Re8H

Computed at

2024-02-01 10:23:21

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: agm006205355).

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 agm006205355
data_agm006205355
_cell_length_a     4.80105
_cell_length_b     4.80065
_cell_length_c     4.81564
_cell_angle_alpha  119.81339
_cell_angle_beta   60.04060
_cell_angle_gamma  120.00857
_cell_volume       78.61213
_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
  H1 H 0.21807 0.79468 0.25922 1.00000
  H2 H 0.72842 0.91686 0.73442 1.00000
  H3 H 0.41300 0.28795 0.73444 1.00000
  H4 H 0.90454 0.10965 0.25898 1.00000
  H5 H 0.47323 0.85573 0.49681 1.00000
  H6 H 0.53344 0.42352 0.25917 1.00000
  H7 H 0.04194 0.60178 0.73466 1.00000
  Re1 Re 0.31326 0.01580 0.97689 1.00000
  Re2 Re 0.63324 0.69567 0.01671 1.00000
  Mo1 Mo 0.97325 0.35575 0.99686 1.00000
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