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ZrTi4O8

Alexandria ALEX

Alex-ID: agm098005812 · Space group: P-3m1 (#164)

Basic Information

Formula
ZrTi4O8
Alex-ID
agm098005812
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
159.38
ų
Cell a
5.8754
Å
Cell b
5.8754
Å
Cell c
5.3311
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTi4O8
Zr
1.00 · 7.7%
Ti
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1662
eV/atom
Formation energy
-3.2576
eV/atom
Corrected total energy
-122.1427
eV
Raw total energy
-116.5244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.4798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_84_spg12

Decomposition

Ti2O3 ZrO2

Computed at

2025-06-17 22:21:30

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: agm098005812).

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 agm098005812
data_agm098005812
_cell_length_a     5.87538
_cell_length_b     5.87538
_cell_length_c     5.33114
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       159.37578
_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 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  Ti3 Ti 0.50000 0.00000 0.00000 1.00000
  Ti4 Ti 0.50000 0.50000 0.00000 1.00000
  O1 O 0.16245 0.32489 0.77256 1.00000
  O2 O 0.16245 0.83755 0.77256 1.00000
  O3 O 0.66667 0.33333 0.81670 1.00000
  O4 O 0.67511 0.83755 0.77256 1.00000
  O5 O 0.32489 0.16245 0.22744 1.00000
  O6 O 0.33333 0.66667 0.18330 1.00000
  O7 O 0.83755 0.16245 0.22744 1.00000
  O8 O 0.83755 0.67511 0.22744 1.00000
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