Navigation

HEAS Data Platform · Materials Science Database

Ti3BeRu4

Alexandria ALEX

Alex-ID: agm005979746 · Space group: P4/mmm (#123)

Basic Information

Formula
Ti3BeRu4
Alex-ID
agm005979746
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
110.48
ų
Cell a
3.0457
Å
Cell b
3.0457
Å
Cell c
11.9095
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3BeRu4
Be
1.00 · 12.5%
Ru
4.00 · 50.0%
Ti
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-0.6228
eV/atom
Corrected total energy
-69.4970
eV
Raw total energy
-69.4970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
3.8495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

Be3Ru2 Ru TiRu

Computed at

2023-09-14 19:35:46.435322

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: agm005979746).

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 agm005979746
data_agm005979746
_cell_length_a     3.04574
_cell_length_b     3.04574
_cell_length_c     11.90952
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       110.47895
_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 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.88886 1.00000
  Ru2 Ru 0.00000 0.00000 0.11114 1.00000
  Ru3 Ru 0.00000 0.00000 0.37067 1.00000
  Ru4 Ru 0.00000 0.00000 0.62933 1.00000
  Ti1 Ti 0.50000 0.50000 0.23515 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  Ti3 Ti 0.50000 0.50000 0.76485 1.00000
Get direct link