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Zr4Ti2H

Alexandria ALEX

Alex-ID: agm097065720 · Space group: P-1 (#2)

Basic Information

Formula
Zr4Ti2H
Alex-ID
agm097065720
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
258.30
ų
Cell a
5.9021
Å
Cell b
5.9549
Å
Cell c
8.2563
Å
α angle
84.89
°
β angle
93.19
°
γ angle
63.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Ti2H
Zr
8.00 · 57.1%
Ti
4.00 · 28.6%
H
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0881
eV/atom
Formation energy
-0.0518
eV/atom
Corrected total energy
-107.1697
eV
Raw total energy
-107.1697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
14.5725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3945_spg15

Decomposition

Zr Ti ZrH2

Computed at

2025-05-27 13:31:02

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: agm097065720).

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 agm097065720
data_agm097065720
_cell_length_a     5.90206
_cell_length_b     5.95489
_cell_length_c     8.25633
_cell_angle_alpha  84.88708
_cell_angle_beta   93.19116
_cell_angle_gamma  63.99389
_cell_volume       258.29980
_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 0.98384 0.75626 0.05568 1.00000
  Zr2 Zr 0.01618 0.24374 0.94433 1.00000
  Zr3 Zr 0.16086 0.09621 0.60427 1.00000
  Zr4 Zr 0.83913 0.90380 0.39575 1.00000
  Zr5 Zr 0.35447 0.90958 0.27284 1.00000
  Zr6 Zr 0.64556 0.09035 0.72720 1.00000
  Zr7 Zr 0.85215 0.40475 0.28636 1.00000
  Zr8 Zr 0.14790 0.59523 0.71364 1.00000
  Ti1 Ti 0.50623 0.25353 0.06549 1.00000
  Ti2 Ti 0.49375 0.74648 0.93454 1.00000
  Ti3 Ti 0.64511 0.59247 0.61136 1.00000
  Ti4 Ti 0.35497 0.40746 0.38865 1.00000
  H1 H 0.42000 0.57379 0.16166 1.00000
  H2 H 0.57986 0.42633 0.83823 1.00000
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