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HfTi3Se20

Alexandria ALEX

Alex-ID: agm008242560 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
HfTi3Se20
Alex-ID
agm008242560
Elements
3
Sites
24
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
664.66
ų
Cell a
3.6261
Å
Cell b
7.6544
Å
Cell c
25.6712
Å
α angle
86.46
°
β angle
106.29
°
γ angle
103.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTi3Se20
Hf
1.00 · 4.2%
Ti
3.00 · 12.5%
Se
20.00 · 83.3%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.6053
eV/atom
Corrected total energy
-117.9767
eV
Raw total energy
-117.9767
eV

Electronic Structure

Indirect band gap
0.3816
eV
Direct band gap
0.4047
eV
DOS at Fermi level
0.0543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C20_2_spg5

Decomposition

Hf3TiSe20 TiSe5

Computed at

2024-05-10 19:51:02.162383

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: agm008242560).

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 agm008242560
data_agm008242560
_cell_length_a     3.62611
_cell_length_b     7.65441
_cell_length_c     25.67118
_cell_angle_alpha  86.45813
_cell_angle_beta   106.28756
_cell_angle_gamma  103.62800
_cell_volume       664.66380
_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 0.68989 0.37985 0.99981 1.00000
  Ti1 Ti 0.68112 0.36225 0.49983 1.00000
  Ti2 Ti 0.80891 0.62999 0.74756 1.00000
  Ti3 Ti 0.82083 0.62939 0.25280 1.00000
  Se1 Se 0.98265 0.16154 0.95074 1.00000
  Se2 Se 0.98232 0.15869 0.45176 1.00000
  Se3 Se 0.50660 0.83630 0.79443 1.00000
  Se4 Se 0.52052 0.82974 0.30213 1.00000
  Se5 Se 0.17861 0.16142 0.04820 1.00000
  Se6 Se 0.17659 0.15888 0.54740 1.00000
  Se7 Se 0.30949 0.83027 0.69877 1.00000
  Se8 Se 0.32942 0.83566 0.20649 1.00000
  Se9 Se 0.18261 0.36910 0.74936 1.00000
  Se10 Se 0.18614 0.36851 0.25028 1.00000
  Se11 Se 0.32628 0.65234 0.00024 1.00000
  Se12 Se 0.31158 0.62318 0.50015 1.00000
  Se13 Se 0.58825 0.57337 0.90391 1.00000
  Se14 Se 0.58763 0.55162 0.40825 1.00000
  Se15 Se 0.90875 0.44793 0.84052 1.00000
  Se16 Se 0.90911 0.43359 0.34324 1.00000
  Se17 Se 0.98498 0.57300 0.09631 1.00000
  Se18 Se 0.96415 0.55195 0.59189 1.00000
  Se19 Se 0.52474 0.43408 0.65659 1.00000
  Se20 Se 0.53883 0.44738 0.15933 1.00000
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