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Hf3Ti9Si10

Alexandria ALEX

Alex-ID: agm008110012 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Hf3Ti9Si10
Alex-ID
agm008110012
Elements
3
Sites
22
Space group
Cm (#8)
Crystal system
monoclinic
Volume
343.23
ų
Cell a
9.6269
Å
Cell b
9.6269
Å
Cell c
7.9330
Å
α angle
65.62
°
β angle
114.38
°
γ angle
148.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Ti9Si10
Hf
3.00 · 13.6%
Ti
9.00 · 40.9%
Si
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-0.7918
eV/atom
Corrected total energy
-172.5638
eV
Raw total energy
-172.5638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
19.7948
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B9C10_2_spg8

Decomposition

Hf2Ti3Si4 TiSi Ti5Si4

Computed at

2025-02-06 14:01:23

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: agm008110012).

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 agm008110012
data_agm008110012
_cell_length_a     9.62685
_cell_length_b     9.62685
_cell_length_c     7.93301
_cell_angle_alpha  65.62437
_cell_angle_beta   114.37563
_cell_angle_gamma  148.89098
_cell_volume       343.23227
_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 0.14062 0.85938 0.02075 1.00000
  Hf2 Hf 0.35923 0.64077 0.74192 1.00000
  Hf3 Hf 0.64084 0.35916 0.26047 1.00000
  Ti1 Ti 0.06041 0.43978 0.31129 1.00000
  Ti2 Ti 0.43985 0.05975 0.69079 1.00000
  Ti3 Ti 0.94025 0.56015 0.69079 1.00000
  Ti4 Ti 0.56022 0.93959 0.31129 1.00000
  Ti5 Ti 0.56237 0.43763 0.80736 1.00000
  Ti6 Ti 0.43737 0.56263 0.19175 1.00000
  Ti7 Ti 0.06210 0.93790 0.31766 1.00000
  Ti8 Ti 0.93767 0.06233 0.68093 1.00000
  Ti9 Ti 0.85989 0.14011 0.97927 1.00000
  Si1 Si 0.93492 0.06508 0.34654 1.00000
  Si2 Si 0.06332 0.93668 0.64467 1.00000
  Si3 Si 0.43651 0.56349 0.51898 1.00000
  Si4 Si 0.56349 0.43651 0.48109 1.00000
  Si5 Si 0.75130 0.75372 0.99945 1.00000
  Si6 Si 0.24628 0.24870 0.99945 1.00000
  Si7 Si 0.71336 0.28664 0.00889 1.00000
  Si8 Si 0.28867 0.71133 0.99171 1.00000
  Si9 Si 0.21150 0.78850 0.41473 1.00000
  Si10 Si 0.78944 0.21056 0.59063 1.00000
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