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Ti(Be4H)3

Alexandria ALEX

Alex-ID: agm073033558 · Space group: Fmm2 (#42)

Basic Information

Formula
Ti(Be4H)3
Alex-ID
agm073033558
Elements
3
Sites
16
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
122.91
ų
Cell a
7.6168
Å
Cell b
5.6968
Å
Cell c
5.8779
Å
α angle
82.29
°
β angle
47.83
°
γ angle
49.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(Be4H)3
Ti
1.00 · 6.3%
Be
12.00 · 75.0%
H
3.00 · 18.8%

Energy & Stability

Energy above hull
0.2567
eV/atom
Formation energy
0.0854
eV/atom
Corrected total energy
-60.9623
eV
Raw total energy
-60.9623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
3.2123
Total magnetisation
0.4702
μB

Additional Information

Prototype ID

AB3C12_430_spg42

Decomposition

TiBe12 Ti2Be17 BeH2

Computed at

2024-10-28 22:19:31

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: agm073033558).

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 agm073033558
data_agm073033558
_cell_length_a     7.61680
_cell_length_b     5.69683
_cell_length_c     5.87793
_cell_angle_alpha  82.28703
_cell_angle_beta   47.83051
_cell_angle_gamma  49.88246
_cell_volume       122.90899
_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 0.99680 0.99680 0.00320 1.00000
  Be1 Be 0.49800 0.25820 0.74180 1.00000
  Be2 Be 0.25820 0.49800 0.50200 1.00000
  Be3 Be 0.75751 0.49083 0.50917 1.00000
  Be4 Be 0.49083 0.75751 0.24249 1.00000
  Be5 Be 0.35283 0.99436 0.00564 1.00000
  Be6 Be 0.99436 0.35283 0.64717 1.00000
  Be7 Be 0.00917 0.64814 0.35186 1.00000
  Be8 Be 0.64814 0.00917 0.99083 1.00000
  Be9 Be 0.00477 0.49989 0.99523 1.00000
  Be10 Be 0.49989 0.00477 0.50011 1.00000
  Be11 Be 0.49789 0.49789 0.00211 1.00000
  Be12 Be 0.99789 0.99789 0.50211 1.00000
  H1 H 0.57073 0.43529 0.56471 1.00000
  H2 H 0.43529 0.57073 0.42927 1.00000
  H3 H 0.65437 0.65437 0.34563 1.00000
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