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Ba2Ho(CuH4)3

Alexandria ALEX

Alex-ID: agm006572986 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Ho(CuH4)3
Alex-ID
agm006572986
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.86
ų
Cell a
6.2873
Å
Cell b
6.2873
Å
Cell c
6.2873
Å
α angle
64.98
°
β angle
64.98
°
γ angle
64.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ho(CuH4)3
Ba
2.00 · 11.1%
Ho
1.00 · 5.6%
Cu
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1426
eV/atom
Formation energy
-0.2485
eV/atom
Corrected total energy
-64.2537
eV
Raw total energy
-64.2537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

HoH11 HoH3 BaCuH3 Cu

Computed at

2025-05-26 11:18:56

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: agm006572986).

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 agm006572986
data_agm006572986
_cell_length_a     6.28727
_cell_length_b     6.28727
_cell_length_c     6.28727
_cell_angle_alpha  64.98156
_cell_angle_beta   64.98156
_cell_angle_gamma  64.98156
_cell_volume       194.86053
_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 0.61164 0.61164 0.61164 1.00000
  Ba2 Ba 0.38836 0.38836 0.38836 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.50000 1.00000
  H1 H 0.26643 0.26643 0.90150 1.00000
  H2 H 0.87849 0.87849 0.40403 1.00000
  H3 H 0.87849 0.40403 0.87849 1.00000
  H4 H 0.26643 0.90150 0.26643 1.00000
  H5 H 0.40403 0.87849 0.87849 1.00000
  H6 H 0.90150 0.26643 0.26643 1.00000
  H7 H 0.73357 0.73357 0.09850 1.00000
  H8 H 0.12151 0.12151 0.59597 1.00000
  H9 H 0.12151 0.59597 0.12151 1.00000
  H10 H 0.73357 0.09850 0.73357 1.00000
  H11 H 0.59597 0.12151 0.12151 1.00000
  H12 H 0.09850 0.73357 0.73357 1.00000
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