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ZrTi(InCu2)2

Alexandria ALEX

Alex-ID: agm044884476 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
ZrTi(InCu2)2
Alex-ID
agm044884476
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
128.54
ų
Cell a
7.8008
Å
Cell b
7.8008
Å
Cell c
7.8008
Å
α angle
33.46
°
β angle
33.46
°
γ angle
33.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTi(InCu2)2
Zr
1.00 · 12.5%
Ti
1.00 · 12.5%
In
2.00 · 25.0%
Cu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.1254
eV/atom
Corrected total energy
-39.6257
eV
Raw total energy
-39.6257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5330
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

ZrInCu2 Ti2InCu2 Ti2In5 Cu

Computed at

2025-07-01 12:45:16

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: agm044884476).

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 agm044884476
data_agm044884476
_cell_length_a     7.80075
_cell_length_b     7.80075
_cell_length_c     7.80075
_cell_angle_alpha  33.46378
_cell_angle_beta   33.46378
_cell_angle_gamma  33.46378
_cell_volume       128.53882
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  In1 In 0.24917 0.24917 0.24917 1.00000
  In2 In 0.75083 0.75083 0.75083 1.00000
  Cu1 Cu 0.62099 0.62099 0.62099 1.00000
  Cu2 Cu 0.12763 0.12763 0.12763 1.00000
  Cu3 Cu 0.87237 0.87237 0.87237 1.00000
  Cu4 Cu 0.37901 0.37901 0.37901 1.00000
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