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BaMoH6

Alexandria ALEX

Alex-ID: agm123376144 · Space group: P4/mmm (#123)

Basic Information

Formula
BaMoH6
Alex-ID
agm123376144
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
69.53
ų
Cell a
3.4678
Å
Cell b
4.9117
Å
Cell c
7.5855
Å
α angle
49.71
°
β angle
117.26
°
γ angle
135.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMoH6
Ba
1.00 · 12.5%
Mo
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1213
eV/atom
Formation energy
-0.1834
eV/atom
Corrected total energy
-33.6597
eV
Raw total energy
-33.6597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
1.2307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_0_spg166

Decomposition

BaMoH6

Computed at

2025-06-26 02:33:36

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: agm123376144).

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 agm123376144
data_agm123376144
_cell_length_a     3.46785
_cell_length_b     4.91171
_cell_length_c     7.58552
_cell_angle_alpha  49.70862
_cell_angle_beta   117.26468
_cell_angle_gamma  135.12973
_cell_volume       69.52939
_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
  Ba1 Ba 0.00000 0.50000 0.50000 1.00000
  Mo1 Mo 0.00000 0.50000 0.00000 1.00000
  H1 H 0.50099 0.64672 0.85404 1.00000
  H2 H 0.49901 0.35328 0.14596 1.00000
  H3 H 0.00028 0.81878 0.68105 1.00000
  H4 H 0.99972 0.18122 0.31895 1.00000
  H5 H 0.49758 0.14559 0.85431 1.00000
  H6 H 0.50242 0.85441 0.14569 1.00000
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