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CrMo2H7

Alexandria ALEX

Alex-ID: agm006205441 · Space group: R-3m (#166)

Basic Information

Formula
CrMo2H7
Alex-ID
agm006205441
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
78.70
ų
Cell a
4.1030
Å
Cell b
4.1030
Å
Cell c
5.8915
Å
α angle
110.31
°
β angle
69.68
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrMo2H7
H
7.00 · 70.0%
Mo
2.00 · 20.0%
Cr
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2507
eV/atom
Formation energy
0.1949
eV/atom
Corrected total energy
-52.0147
eV
Raw total energy
-52.0147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0730
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

Mo2H3 H2 CrH

Computed at

2024-02-01 07:16:20

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: agm006205441).

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 agm006205441
data_agm006205441
_cell_length_a     4.10296
_cell_length_b     4.10296
_cell_length_c     5.89145
_cell_angle_alpha  110.30644
_cell_angle_beta   69.68184
_cell_angle_gamma  119.98376
_cell_volume       78.70055
_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 0.06559 0.77081 0.22587 1.00000
  H2 H 0.88085 0.94082 0.76780 1.00000
  H3 H 0.38884 0.44913 0.76812 1.00000
  H4 H 0.06719 0.26108 0.22486 1.00000
  H5 H 0.47303 0.85502 0.49681 1.00000
  H6 H 0.55767 0.26247 0.22541 1.00000
  H7 H 0.87930 0.45053 0.76880 1.00000
  Mo1 Mo 0.36568 0.96354 0.81835 1.00000
  Mo2 Mo 0.58089 0.74816 0.17531 1.00000
  Cr1 Cr 0.97335 0.35584 0.99684 1.00000
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