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Ti3Be2H9

Alexandria ALEX

Alex-ID: agm006190816 · Space group: P-3m1 (#164)

Basic Information

Formula
Ti3Be2H9
Alex-ID
agm006190816
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
89.25
ų
Cell a
4.0457
Å
Cell b
4.0457
Å
Cell c
6.2962
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Be2H9
Be
2.00 · 14.3%
Ti
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.3040
eV/atom
Formation energy
-0.1247
eV/atom
Corrected total energy
-62.0410
eV
Raw total energy
-62.0410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6728
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C9_196_spg12

Decomposition

Ti2Be17 BeH2 TiH2

Computed at

2024-02-01 16:59:47

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: agm006190816).

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 agm006190816
data_agm006190816
_cell_length_a     4.04570
_cell_length_b     4.04570
_cell_length_c     6.29621
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       89.24755
_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
  Be1 Be 0.33333 0.66667 0.79882 1.00000
  Be2 Be 0.66667 0.33333 0.20118 1.00000
  Ti1 Ti 0.33333 0.66667 0.37295 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Ti3 Ti 0.66667 0.33333 0.62705 1.00000
  H1 H 0.83343 0.66686 0.36334 1.00000
  H2 H 0.83343 0.16657 0.36334 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.16657 0.83343 0.63666 1.00000
  H5 H 0.66686 0.83343 0.63666 1.00000
  H6 H 0.33314 0.16657 0.36334 1.00000
  H7 H 0.16657 0.33314 0.63666 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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