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Ti(BeCu)6

Alexandria ALEX

Alex-ID: agm006089648 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ti(BeCu)6
Alex-ID
agm006089648
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
134.50
ų
Cell a
4.3981
Å
Cell b
5.9513
Å
Cell c
5.9513
Å
α angle
82.43
°
β angle
68.31
°
γ angle
68.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(BeCu)6
Ti
1.00 · 7.7%
Be
6.00 · 46.2%
Cu
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.1070
eV/atom
Corrected total energy
-56.6032
eV
Raw total energy
-56.6032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0571
eV
DOS at Fermi level
5.7132
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C6_7_spg71

Decomposition

Ti6Be15Cu8 Be2Cu Cu

Computed at

2023-08-07 14:39:45.923591

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: agm006089648).

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 agm006089648
data_agm006089648
_cell_length_a     4.39809
_cell_length_b     5.95131
_cell_length_c     5.95131
_cell_angle_alpha  82.43396
_cell_angle_beta   68.31482
_cell_angle_gamma  68.31482
_cell_volume       134.50144
_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 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.00000 0.50000 0.00000 1.00000
  Be2 Be 0.50000 0.50000 0.00000 1.00000
  Be3 Be 0.00000 0.00000 0.50000 1.00000
  Be4 Be 0.50000 0.00000 0.50000 1.00000
  Be5 Be 0.50000 0.76855 0.23145 1.00000
  Be6 Be 0.50000 0.23145 0.76855 1.00000
  Cu1 Cu 0.34494 0.65506 0.65506 1.00000
  Cu2 Cu 0.65506 0.34494 0.34494 1.00000
  Cu3 Cu 1.00000 0.34538 0.65462 1.00000
  Cu4 Cu 0.00000 0.65462 0.34538 1.00000
  Cu5 Cu 0.31270 0.18730 0.18730 1.00000
  Cu6 Cu 0.68730 0.81270 0.81270 1.00000
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