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ZrTiTc

Alexandria ALEX

Alex-ID: agm005651279 · Space group: Imma (#74)

Basic Information

Formula
ZrTiTc
Alex-ID
agm005651279
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
107.53
ų
Cell a
5.1871
Å
Cell b
5.3234
Å
Cell c
5.3234
Å
α angle
63.07
°
β angle
60.84
°
γ angle
60.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTiTc
Zr
2.00 · 33.3%
Ti
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3458
eV/atom
Corrected total energy
-55.6929
eV
Raw total energy
-55.6929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
4.8825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

ZrTiTc

Computed at

2023-06-18 13:20:17.323006

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: agm005651279).

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 agm005651279
data_agm005651279
_cell_length_a     5.18712
_cell_length_b     5.32340
_cell_length_c     5.32340
_cell_angle_alpha  63.06893
_cell_angle_beta   60.84329
_cell_angle_gamma  60.84329
_cell_volume       107.53321
_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 0.87808 0.37192 0.37192 1.00000
  Zr2 Zr 0.12192 0.62808 0.62808 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.00000 1.00000
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