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CrReH6

Alexandria ALEX

Alex-ID: agm076064339 · Space group: P2/m (#10)

Basic Information

Formula
CrReH6
Alex-ID
agm076064339
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
50.21
ų
Cell a
2.7924
Å
Cell b
3.6711
Å
Cell c
6.0895
Å
α angle
53.54
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrReH6
Cr
1.00 · 12.5%
Re
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
0.1106
eV/atom
Corrected total energy
-40.6249
eV
Raw total energy
-40.6249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
2.2382
Total magnetisation
1.9843
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

Re8H H2 CrH

Computed at

2025-06-25 23:01:48

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: agm076064339).

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 agm076064339
data_agm076064339
_cell_length_a     2.79244
_cell_length_b     3.67111
_cell_length_c     6.08955
_cell_angle_alpha  53.54314
_cell_angle_beta   89.99466
_cell_angle_gamma  89.99485
_cell_volume       50.20964
_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 0.24992 0.87502 0.65625 1.00000
  Re1 Re 0.74995 0.37498 0.15627 1.00000
  H1 H 0.74992 0.92402 0.82617 1.00000
  H2 H 0.24999 0.30640 0.98479 1.00000
  H3 H 0.24991 0.44363 0.32770 1.00000
  H4 H 0.75001 0.82602 0.48648 1.00000
  H5 H 0.24992 0.37528 0.65605 1.00000
  H6 H 0.74994 0.87463 0.15665 1.00000
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