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Cr6MoH2

Alexandria ALEX

Alex-ID: agm097657073 · Space group: C2/m (#12)

Basic Information

Formula
Cr6MoH2
Alex-ID
agm097657073
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
90.46
ų
Cell a
4.2551
Å
Cell b
4.0061
Å
Cell c
6.3524
Å
α angle
90.00
°
β angle
73.55
°
γ angle
61.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr6MoH2
Cr
6.00 · 66.7%
Mo
1.00 · 11.1%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
0.0788
eV/atom
Corrected total energy
-74.3416
eV
Raw total energy
-74.3416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
8.1792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_678_spg71

Decomposition

Cr Mo CrH

Computed at

2025-04-29 16:31:12

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: agm097657073).

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 agm097657073
data_agm097657073
_cell_length_a     4.25506
_cell_length_b     4.00608
_cell_length_c     6.35240
_cell_angle_alpha  89.99734
_cell_angle_beta   73.54736
_cell_angle_gamma  61.89524
_cell_volume       90.45916
_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 0.50733 0.49667 0.94797 1.00000
  Cr2 Cr 0.86005 0.32028 0.50680 1.00000
  Cr3 Cr 0.07294 0.21380 0.08533 1.00000
  Cr4 Cr 0.04828 0.72613 0.77426 1.00000
  Cr5 Cr 0.69551 0.90253 0.21545 1.00000
  Cr6 Cr 0.48260 0.00894 0.63689 1.00000
  Mo1 Mo 0.27776 0.61134 0.36113 1.00000
  H1 H 0.55996 0.96907 0.92822 1.00000
  H2 H 0.99557 0.25125 0.79395 1.00000
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