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Cr5(ReH)2

Alexandria ALEX

Alex-ID: agm006379934 · Space group: P1 (#1)

Basic Information

Formula
Cr5(ReH)2
Alex-ID
agm006379934
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
186.37
ų
Cell a
4.8586
Å
Cell b
6.4531
Å
Cell c
6.6004
Å
α angle
99.93
°
β angle
102.47
°
γ angle
107.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5(ReH)2
Cr
10.00 · 55.6%
Re
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1622
eV/atom
Formation energy
0.0968
eV/atom
Corrected total energy
-157.2423
eV
Raw total energy
-157.2423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
12.7740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_2284_spg8

Decomposition

Cr7Re6 Cr CrH

Computed at

2025-05-26 19:40:07

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: agm006379934).

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 agm006379934
data_agm006379934
_cell_length_a     4.85857
_cell_length_b     6.45306
_cell_length_c     6.60038
_cell_angle_alpha  99.93232
_cell_angle_beta   102.46568
_cell_angle_gamma  107.47850
_cell_volume       186.36991
_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
  Cr1 Cr 0.99959 0.25324 0.25197 1.00000
  Cr2 Cr 0.99949 0.75307 0.75208 1.00000
  Cr3 Cr 0.75903 0.91947 0.49403 1.00000
  Cr4 Cr 0.75886 0.41986 0.99399 1.00000
  Cr5 Cr 0.24105 0.08795 0.51033 1.00000
  Cr6 Cr 0.24106 0.58753 0.01015 1.00000
  Cr7 Cr 0.17954 0.21013 0.88537 1.00000
  Cr8 Cr 0.17962 0.71021 0.38543 1.00000
  Cr9 Cr 0.81995 0.79836 0.12145 1.00000
  Cr10 Cr 0.81982 0.29823 0.62127 1.00000
  Re1 Re 0.41780 0.03322 0.17927 1.00000
  Re2 Re 0.58207 0.97365 0.82618 1.00000
  Re3 Re 0.41785 0.53317 0.67912 1.00000
  Re4 Re 0.58192 0.47381 0.32612 1.00000
  H1 H 0.00107 0.97623 0.97738 1.00000
  H2 H 0.00088 0.47629 0.47730 1.00000
  H3 H 0.49982 0.74994 0.25357 1.00000
  H4 H 0.50055 0.24563 0.75498 1.00000
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