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Zr3Ti5C

Alexandria ALEX

Alex-ID: agm072839239 · Space group: P4/mmm (#123)

Basic Information

Formula
Zr3Ti5C
Alex-ID
agm072839239
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
162.36
ų
Cell a
6.1492
Å
Cell b
6.1492
Å
Cell c
4.2937
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Ti5C
Zr
3.00 · 33.3%
Ti
5.00 · 55.6%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1086
eV/atom
Formation energy
-0.1062
eV/atom
Corrected total energy
-75.2990
eV
Raw total energy
-75.2990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5224
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C5_1063_spg123

Decomposition

Ti3C2 Zr Ti

Computed at

2024-09-23 20:41:40.946744

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: agm072839239).

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 agm072839239
data_agm072839239
_cell_length_a     6.14921
_cell_length_b     6.14921
_cell_length_c     4.29367
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.35600
_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 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Zr3 Zr 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.24252 0.75748 0.00000 1.00000
  Ti3 Ti 0.75748 0.24252 0.00000 1.00000
  Ti4 Ti 0.75748 0.75748 0.00000 1.00000
  Ti5 Ti 0.24252 0.24252 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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