Navigation

HEAS Data Platform · Materials Science Database

Ti2CuHIr

Alexandria ALEX

Alex-ID: agm001634603 · Space group: P4/mmm (#123)

Basic Information

Formula
Ti2CuHIr
Alex-ID
agm001634603
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
61.39
ų
Cell a
4.0346
Å
Cell b
4.0346
Å
Cell c
3.7711
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2CuHIr
H
1.00 · 20.0%
Ir
1.00 · 20.0%
Cu
1.00 · 20.0%
Ti
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1879
eV/atom
Formation energy
-0.3731
eV/atom
Corrected total energy
-33.9160
eV
Raw total energy
-33.9160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2474
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Ti2H2Ir Ti5Ir3 TiH2 Cu

Computed at

2020-03-09 05:35:31

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: agm001634603).

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 agm001634603
data_agm001634603
_cell_length_a     4.03459
_cell_length_b     4.03459
_cell_length_c     3.77108
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       61.38532
_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
  H1 H 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.50000 0.00000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
Get direct link