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Hf5TiAs4

Alexandria ALEX

Alex-ID: agm003655463 · Space group: C2/m (#12)

Basic Information

Formula
Hf5TiAs4
Alex-ID
agm003655463
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.08
ų
Cell a
3.6488
Å
Cell b
7.3938
Å
Cell c
8.1513
Å
α angle
105.54
°
β angle
102.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5TiAs4
Hf
5.00 · 50.0%
Ti
1.00 · 10.0%
As
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3388
eV/atom
Formation energy
-0.5889
eV/atom
Corrected total energy
-82.1490
eV
Raw total energy
-82.1490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
5.0116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_10_spg12

Decomposition

Hf3As2 HfTiAs HfAs

Computed at

2022-04-08 06:13:47.123469

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: agm003655463).

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 agm003655463
data_agm003655463
_cell_length_a     3.64878
_cell_length_b     7.39380
_cell_length_c     8.15134
_cell_angle_alpha  105.53819
_cell_angle_beta   102.93317
_cell_angle_gamma  90.00000
_cell_volume       206.07609
_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 0.81005 0.65249 0.62010 1.00000
  Hf2 Hf 0.84111 0.19642 0.68223 1.00000
  Hf3 Hf 0.15889 0.80358 0.31777 1.00000
  Hf4 Hf 0.50000 0.50000 0.00000 1.00000
  Hf5 Hf 0.18995 0.34751 0.37990 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  As1 As 0.33419 0.92924 0.66837 1.00000
  As2 As 0.98484 0.74838 0.96968 1.00000
  As3 As 0.66581 0.07076 0.33163 1.00000
  As4 As 0.01516 0.25162 0.03032 1.00000
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