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Hf14TaTi

Alexandria ALEX

Alex-ID: agm005807672 · Space group: Amm2 (#38)

Basic Information

Formula
Hf14TaTi
Alex-ID
agm005807672
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
349.01
ų
Cell a
6.1129
Å
Cell b
6.1129
Å
Cell c
9.5146
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf14TaTi
Hf
14.00 · 87.5%
Ta
1.00 · 6.3%
Ti
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
0.0906
eV/atom
Corrected total energy
-157.6454
eV
Raw total energy
-157.6454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.2708
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_31_spg38

Decomposition

Hf Ta HfTi2

Computed at

2023-07-19 05:27:31.064348

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: agm005807672).

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 agm005807672
data_agm005807672
_cell_length_a     6.11290
_cell_length_b     6.11290
_cell_length_c     9.51456
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.99024
_cell_volume       349.01451
_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 0.18580 0.81420 0.00000 1.00000
  Hf2 Hf 0.62504 0.37496 0.00000 1.00000
  Hf3 Hf 0.14317 0.43365 0.50000 1.00000
  Hf4 Hf 0.11078 0.30691 0.00000 1.00000
  Hf5 Hf 0.56635 0.85683 0.50000 1.00000
  Hf6 Hf 0.69309 0.88922 0.00000 1.00000
  Hf7 Hf 0.33847 0.09188 0.74124 1.00000
  Hf8 Hf 0.33847 0.09188 0.25876 1.00000
  Hf9 Hf 0.90812 0.66153 0.74124 1.00000
  Hf10 Hf 0.90812 0.66153 0.25876 1.00000
  Hf11 Hf 0.40091 0.59909 0.76783 1.00000
  Hf12 Hf 0.40091 0.59909 0.23217 1.00000
  Hf13 Hf 0.84818 0.15182 0.72472 1.00000
  Hf14 Hf 0.84818 0.15182 0.27528 1.00000
  Ta1 Ta 0.62232 0.37768 0.50000 1.00000
  Ti1 Ti 0.06208 0.93792 0.50000 1.00000
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