Navigation

HEAS Data Platform · Materials Science Database

BaH6C

Alexandria ALEX

Alex-ID: agm079302157 · Space group: Cm (#8)

Basic Information

Formula
BaH6C
Alex-ID
agm079302157
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
94.56
ų
Cell a
4.5304
Å
Cell b
4.7804
Å
Cell c
5.8693
Å
α angle
65.93
°
β angle
64.23
°
γ angle
58.16
°

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
0.2050
eV/atom
Formation energy
-0.2499
eV/atom
Corrected total energy
-32.5842
eV
Raw total energy
-32.5842
eV

Electronic Structure

Indirect band gap
2.8715
eV
Direct band gap
3.1463
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_585_spg12

Decomposition

H4C BaH2

Computed at

2025-06-25 21:26:22

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: agm079302157).

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 agm079302157
data_agm079302157
_cell_length_a     4.53045
_cell_length_b     4.78036
_cell_length_c     5.86931
_cell_angle_alpha  65.93491
_cell_angle_beta   64.22862
_cell_angle_gamma  58.16073
_cell_volume       94.56416
_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 0.77121 0.75520 0.71840 1.00000
  H1 H 0.43672 0.42934 0.32473 1.00000
  H2 H 0.40862 0.32885 0.93360 1.00000
  H3 H 0.79792 0.39993 0.40252 1.00000
  H4 H 0.21674 0.37670 0.02974 1.00000
  H5 H 0.07399 0.09529 0.73545 1.00000
  H6 H 0.43688 0.80941 0.32411 1.00000
  C1 C 0.60792 0.55527 0.28146 1.00000
Get direct link