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Ba2(CuH3)3

Alexandria ALEX

Alex-ID: agm006192585 · Space group: P1 (#1)

Basic Information

Formula
Ba2(CuH3)3
Alex-ID
agm006192585
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
173.66
ų
Cell a
16.7653
Å
Cell b
4.9874
Å
Cell c
11.0184
Å
α angle
27.22
°
β angle
24.79
°
γ angle
39.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2(CuH3)3
Ba
2.00 · 14.3%
Cu
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-0.2639
eV/atom
Corrected total energy
-49.1771
eV
Raw total energy
-49.1771
eV

Electronic Structure

Indirect band gap
1.2953
eV
Direct band gap
1.5684
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1421_spg1

Decomposition

CuH4 BaCuH3 Cu

Computed at

2024-02-02 04:26:15

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: agm006192585).

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 agm006192585
data_agm006192585
_cell_length_a     16.76528
_cell_length_b     4.98744
_cell_length_c     11.01842
_cell_angle_alpha  27.21815
_cell_angle_beta   24.79086
_cell_angle_gamma  39.47197
_cell_volume       173.65839
_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 0.25024 0.34568 0.82323 1.00000
  Ba2 Ba 0.72933 0.11764 0.04903 1.00000
  Cu1 Cu 0.36539 0.88704 0.14268 1.00000
  Cu2 Cu 0.93149 0.98085 0.16911 1.00000
  Cu3 Cu 0.60661 0.46651 0.77901 1.00000
  H1 H 0.71212 0.13767 0.31880 1.00000
  H2 H 0.10016 0.30322 0.56829 1.00000
  H3 H 0.47933 0.87738 0.12204 1.00000
  H4 H 0.34942 0.52080 0.85206 1.00000
  H5 H 0.12118 0.17597 0.52699 1.00000
  H6 H 0.83319 0.24636 0.58351 1.00000
  H7 H 0.14159 0.38723 0.67115 1.00000
  H8 H 0.90533 0.16861 0.27076 1.00000
  H9 H 0.47462 0.38505 0.12336 1.00000
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