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TiCuB

Alexandria ALEX

Alex-ID: agm003040586 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
TiCuB
Alex-ID
agm003040586
Elements
3
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
71.86
ų
Cell a
3.0377
Å
Cell b
6.4157
Å
Cell c
4.2733
Å
α angle
100.21
°
β angle
90.00
°
γ angle
61.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCuB
B
2.00 · 33.3%
Cu
2.00 · 33.3%
Ti
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4721
eV/atom
Formation energy
-0.1046
eV/atom
Corrected total energy
-38.0924
eV
Raw total energy
-38.0924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
2.9463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1288_spg6

Decomposition

TiCuB

Computed at

2015-04-28 06:09:48

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: agm003040586).

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 agm003040586
data_agm003040586
_cell_length_a     3.03772
_cell_length_b     6.41575
_cell_length_c     4.27335
_cell_angle_alpha  100.20690
_cell_angle_beta   89.99933
_cell_angle_gamma  61.74564
_cell_volume       71.86138
_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
  B1 B 0.60037 0.61476 0.14187 1.00000
  B2 B 0.04792 0.66722 0.94543 1.00000
  Cu1 Cu 0.37512 0.33967 0.11240 1.00000
  Cu2 Cu 0.91356 0.80218 0.47900 1.00000
  Ti1 Ti 0.24235 0.97285 0.99632 1.00000
  Ti2 Ti 0.81527 0.39975 0.61472 1.00000
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