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Ti(BeCu)2

Alexandria ALEX

Alex-ID: agm002961972 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ti(BeCu)2
Alex-ID
agm002961972
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
112.31
ų
Cell a
6.7267
Å
Cell b
6.7267
Å
Cell c
2.4822
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(BeCu)2
Be
4.00 · 40.0%
Cu
4.00 · 40.0%
Ti
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1173
eV/atom
Formation energy
-0.0583
eV/atom
Corrected total energy
-47.9170
eV
Raw total energy
-47.9170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
5.2112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Ti6Be15Cu8 Ti3Cu4 Cu

Computed at

2017-11-07 02:39:52

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: agm002961972).

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 agm002961972
data_agm002961972
_cell_length_a     6.72673
_cell_length_b     6.72673
_cell_length_c     2.48216
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       112.31498
_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 0.37972 0.87972 0.00000 1.00000
  Be2 Be 0.87972 0.62028 0.00000 1.00000
  Be3 Be 0.62028 0.12028 0.00000 1.00000
  Be4 Be 0.12028 0.37972 0.00000 1.00000
  Cu1 Cu 0.17160 0.67160 0.50000 1.00000
  Cu2 Cu 0.67160 0.82840 0.50000 1.00000
  Cu3 Cu 0.82840 0.32840 0.50000 1.00000
  Cu4 Cu 0.32840 0.17160 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
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