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BaH6C

Alexandria ALEX

Alex-ID: agm076036088 · Space group: R3m (#160)

Basic Information

Formula
BaH6C
Alex-ID
agm076036088
Elements
3
Sites
8
Space group
R3m (#160)
Crystal system
trigonal
Volume
125.41
ų
Cell a
4.3660
Å
Cell b
7.9996
Å
Cell c
9.1168
Å
α angle
28.60
°
β angle
61.49
°
γ angle
74.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaH6C
Ba
1.00 · 12.5%
H
6.00 · 75.0%
C
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-0.3742
eV/atom
Corrected total energy
-33.5786
eV
Raw total energy
-33.5786
eV

Electronic Structure

Indirect band gap
2.3807
eV
Direct band gap
2.4507
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_835_spg2

Decomposition

H4C BaH2

Computed at

2025-06-27 10:00:48

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: agm076036088).

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 agm076036088
data_agm076036088
_cell_length_a     4.36603
_cell_length_b     7.99960
_cell_length_c     9.11679
_cell_angle_alpha  28.59894
_cell_angle_beta   61.49240
_cell_angle_gamma  74.25461
_cell_volume       125.41222
_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 0.32822 0.60954 0.03883 1.00000
  H1 H 0.25240 0.67741 0.57882 1.00000
  H2 H 0.74217 0.19468 0.33228 1.00000
  H3 H 0.11382 0.41575 0.64562 1.00000
  H4 H 0.91700 0.02180 0.74422 1.00000
  H5 H 0.52268 0.41703 0.64655 1.00000
  H6 H 0.52128 0.82887 0.23669 1.00000
  C1 C 0.35242 0.58492 0.52698 1.00000
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