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Ba2Cu3MoH12

Alexandria ALEX

Alex-ID: agm006571339 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Cu3MoH12
Alex-ID
agm006571339
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
193.45
ų
Cell a
6.9886
Å
Cell b
6.9886
Å
Cell c
6.9886
Å
α angle
51.57
°
β angle
51.57
°
γ angle
51.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Cu3MoH12
Ba
2.00 · 11.1%
Cu
3.00 · 16.7%
Mo
1.00 · 5.6%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1532
eV/atom
Formation energy
-0.1001
eV/atom
Corrected total energy
-67.8342
eV
Raw total energy
-67.8342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0899
eV
DOS at Fermi level
1.7282
Total magnetisation
2.9264
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

CuH4 BaMoH8 BaCuH3 Cu

Computed at

2024-02-26 10:35:00

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: agm006571339).

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 agm006571339
data_agm006571339
_cell_length_a     6.98858
_cell_length_b     6.98858
_cell_length_c     6.98858
_cell_angle_alpha  51.56896
_cell_angle_beta   51.56896
_cell_angle_gamma  51.56896
_cell_volume       193.45433
_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 0.39487 0.39487 0.39487 1.00000
  Ba2 Ba 0.60513 0.60513 0.60513 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  H1 H 0.68303 0.11273 0.68303 1.00000
  H2 H 0.10134 0.63889 0.10134 1.00000
  H3 H 0.63889 0.10134 0.10134 1.00000
  H4 H 0.11273 0.68303 0.68303 1.00000
  H5 H 0.10134 0.10134 0.63889 1.00000
  H6 H 0.68303 0.68303 0.11273 1.00000
  H7 H 0.31697 0.88727 0.31697 1.00000
  H8 H 0.89866 0.36111 0.89866 1.00000
  H9 H 0.36111 0.89866 0.89866 1.00000
  H10 H 0.88727 0.31697 0.31697 1.00000
  H11 H 0.89866 0.89866 0.36111 1.00000
  H12 H 0.31697 0.31697 0.88727 1.00000
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