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Cr(Mo3H4)2

Alexandria ALEX

Alex-ID: agm072154647 · Space group: R-3 (#148)

Basic Information

Formula
Cr(Mo3H4)2
Alex-ID
agm072154647
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
125.68
ų
Cell a
5.0930
Å
Cell b
5.0930
Å
Cell c
5.0930
Å
α angle
99.70
°
β angle
99.70
°
γ angle
99.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(Mo3H4)2
Cr
1.00 · 6.7%
Mo
6.00 · 40.0%
H
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
0.0284
eV/atom
Corrected total energy
-100.1025
eV
Raw total energy
-100.1025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3320
Total magnetisation
1.5538
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Mo2H3 MoH CrH

Computed at

2024-10-06 09:58:13.371497

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: agm072154647).

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 agm072154647
data_agm072154647
_cell_length_a     5.09297
_cell_length_b     5.09297
_cell_length_c     5.09297
_cell_angle_alpha  99.70398
_cell_angle_beta   99.70398
_cell_angle_gamma  99.70398
_cell_volume       125.68465
_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
  Mo1 Mo 0.85899 0.71056 0.41654 1.00000
  Mo2 Mo 0.71056 0.41654 0.85899 1.00000
  Mo3 Mo 0.41654 0.85899 0.71056 1.00000
  Mo4 Mo 0.14101 0.28944 0.58346 1.00000
  Mo5 Mo 0.28944 0.58346 0.14101 1.00000
  Mo6 Mo 0.58346 0.14101 0.28944 1.00000
  H1 H 0.74797 0.74797 0.74797 1.00000
  H2 H 0.25203 0.25203 0.25203 1.00000
  H3 H 0.09445 0.63794 0.78889 1.00000
  H4 H 0.63794 0.78889 0.09445 1.00000
  H5 H 0.78889 0.09445 0.63794 1.00000
  H6 H 0.90555 0.36206 0.21111 1.00000
  H7 H 0.36206 0.21111 0.90555 1.00000
  H8 H 0.21111 0.90555 0.36206 1.00000
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