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CaTiH6

Alexandria ALEX

Alex-ID: agm079234263 · Space group: P-6 (#174)

Basic Information

Formula
CaTiH6
Alex-ID
agm079234263
Elements
3
Sites
8
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
76.94
ų
Cell a
3.1028
Å
Cell b
5.3427
Å
Cell c
5.3539
Å
α angle
60.10
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTiH6
Ca
1.00 · 12.5%
Ti
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-0.4375
eV/atom
Corrected total energy
-32.8354
eV
Raw total energy
-32.8354
eV

Electronic Structure

Indirect band gap
2.5433
eV
Direct band gap
2.9363
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

CaH10 TiH2 CaH2

Computed at

2025-06-25 18:11:03

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: agm079234263).

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 agm079234263
data_agm079234263
_cell_length_a     3.10282
_cell_length_b     5.34268
_cell_length_c     5.35392
_cell_angle_alpha  60.09732
_cell_angle_beta   90.00713
_cell_angle_gamma  90.00781
_cell_volume       76.93841
_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
  Ca1 Ca 0.34380 0.39610 0.86396 1.00000
  Ti1 Ti 0.84373 0.72901 0.19820 1.00000
  H1 H 0.84387 0.08971 0.12973 1.00000
  H2 H 0.34397 0.78746 0.38022 1.00000
  H3 H 0.84387 0.66145 0.90586 1.00000
  H4 H 0.34353 0.48896 0.25558 1.00000
  H5 H 0.84355 0.43643 0.55767 1.00000
  H6 H 0.34369 0.91088 0.95879 1.00000
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