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Cr(CuH2)6

Alexandria ALEX

Alex-ID: agm006553733 · Space group: R-3 (#148)

Basic Information

Formula
Cr(CuH2)6
Alex-ID
agm006553733
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
149.48
ų
Cell a
5.5887
Å
Cell b
5.5887
Å
Cell c
5.5887
Å
α angle
105.91
°
β angle
105.91
°
γ angle
105.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(CuH2)6
Cr
1.00 · 5.3%
Cu
6.00 · 31.6%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2259
eV/atom
Formation energy
0.1979
eV/atom
Corrected total energy
-69.6991
eV
Raw total energy
-69.6991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4549
Total magnetisation
3.3819
μB

Additional Information

Prototype ID

AB6C12_262_spg148

Decomposition

CuH4 Cu CrH

Computed at

2024-01-27 06:30:46.041734

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: agm006553733).

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 agm006553733
data_agm006553733
_cell_length_a     5.58871
_cell_length_b     5.58871
_cell_length_c     5.58871
_cell_angle_alpha  105.91211
_cell_angle_beta   105.91211
_cell_angle_gamma  105.91211
_cell_volume       149.47654
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.35645 0.16270 0.52966 1.00000
  Cu2 Cu 0.47034 0.64355 0.83730 1.00000
  Cu3 Cu 0.83730 0.47034 0.64355 1.00000
  Cu4 Cu 0.64355 0.83730 0.47034 1.00000
  Cu5 Cu 0.52966 0.35645 0.16270 1.00000
  Cu6 Cu 0.16270 0.52966 0.35645 1.00000
  H1 H 0.18129 0.39091 0.60587 1.00000
  H2 H 0.60587 0.18129 0.39091 1.00000
  H3 H 0.39091 0.60587 0.18129 1.00000
  H4 H 0.81871 0.60909 0.39413 1.00000
  H5 H 0.39413 0.81871 0.60909 1.00000
  H6 H 0.60909 0.39413 0.81871 1.00000
  H7 H 0.91043 0.06752 0.70672 1.00000
  H8 H 0.93248 0.29328 0.08957 1.00000
  H9 H 0.29328 0.08957 0.93248 1.00000
  H10 H 0.08957 0.93248 0.29328 1.00000
  H11 H 0.06752 0.70672 0.91043 1.00000
  H12 H 0.70672 0.91043 0.06752 1.00000
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