Navigation

HEAS Data Platform · Materials Science Database

TiBeH6Au

Alexandria ALEX

Alex-ID: agm007123395 · Space group: P1 (#1)

Basic Information

Formula
TiBeH6Au
Alex-ID
agm007123395
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
78.66
ų
Cell a
3.7904
Å
Cell b
3.8898
Å
Cell c
5.9702
Å
α angle
70.25
°
β angle
77.83
°
γ angle
73.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiBeH6Au
Ti
1.00 · 11.1%
Be
1.00 · 11.1%
H
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2245
eV/atom
Formation energy
-0.0313
eV/atom
Corrected total energy
-34.6187
eV
Raw total energy
-34.6187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_124_spg1

Decomposition

BeAu3 BeH2 TiH2 H6Au

Computed at

2024-01-27 23:03:57.761188

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: agm007123395).

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 agm007123395
data_agm007123395
_cell_length_a     3.79039
_cell_length_b     3.88981
_cell_length_c     5.97016
_cell_angle_alpha  70.24961
_cell_angle_beta   77.83026
_cell_angle_gamma  73.12882
_cell_volume       78.65619
_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
  Ti1 Ti 0.06294 0.99437 0.98873 1.00000
  Be1 Be 0.67028 0.54505 0.15381 1.00000
  H1 H 0.06900 0.50517 0.96450 1.00000
  H2 H 0.28235 0.68102 0.25426 1.00000
  H3 H 0.87349 0.69442 0.26579 1.00000
  H4 H 0.59539 0.93005 0.93277 1.00000
  H5 H 0.11309 0.23296 0.62257 1.00000
  H6 H 0.72129 0.14464 0.21695 1.00000
  Au1 Au 0.61229 0.27222 0.60057 1.00000
Get direct link