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Hf3Ti8

Alexandria ALEX

Alex-ID: agm007806955 · Space group: C2/m (#12)

Basic Information

Formula
Hf3Ti8
Alex-ID
agm007806955
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.99
ų
Cell a
2.9639
Å
Cell b
7.3473
Å
Cell c
9.7085
Å
α angle
95.75
°
β angle
90.01
°
γ angle
101.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Ti8
Hf
3.00 · 27.3%
Ti
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
0.0473
eV/atom
Corrected total energy
-92.4997
eV
Raw total energy
-92.4997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0347
eV
DOS at Fermi level
12.0723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_89_spg12

Decomposition

HfTi2 Ti

Computed at

2024-03-08 15:46:01.538349

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: agm007806955).

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 agm007806955
data_agm007806955
_cell_length_a     2.96385
_cell_length_b     7.34725
_cell_length_c     9.70846
_cell_angle_alpha  95.74640
_cell_angle_beta   90.01197
_cell_angle_gamma  101.62699
_cell_volume       205.98949
_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
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.77383 0.54647 0.64080 1.00000
  Hf3 Hf 0.22617 0.45353 0.35920 1.00000
  Ti1 Ti 0.30978 0.62010 0.90798 1.00000
  Ti2 Ti 0.69022 0.37990 0.09202 1.00000
  Ti3 Ti 0.36942 0.73744 0.17487 1.00000
  Ti4 Ti 0.63058 0.26256 0.82513 1.00000
  Ti5 Ti 0.54792 0.09734 0.29019 1.00000
  Ti6 Ti 0.45208 0.90266 0.70981 1.00000
  Ti7 Ti 0.08871 0.17726 0.56218 1.00000
  Ti8 Ti 0.91129 0.82274 0.43782 1.00000
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