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Hf3(TiMo)4

Alexandria ALEX

Alex-ID: agm009917151 · Space group: C2/m (#12)

Basic Information

Formula
Hf3(TiMo)4
Alex-ID
agm009917151
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.61
ų
Cell a
14.7668
Å
Cell b
14.7668
Å
Cell c
2.9608
Å
α angle
85.18
°
β angle
85.18
°
γ angle
17.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3(TiMo)4
Hf
3.00 · 27.3%
Ti
4.00 · 36.4%
Mo
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0878
eV/atom
Formation energy
-0.0389
eV/atom
Corrected total energy
-105.1926
eV
Raw total energy
-105.1926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
13.4832
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

HfTi2 Hf2TiMo3 Ti

Computed at

2024-04-06 15:03:49

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: agm009917151).

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 agm009917151
data_agm009917151
_cell_length_a     14.76683
_cell_length_b     14.76683
_cell_length_c     2.96076
_cell_angle_alpha  85.18160
_cell_angle_beta   85.18160
_cell_angle_gamma  17.51594
_cell_volume       193.61055
_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 0.63725 0.63725 0.37790 1.00000
  Hf2 Hf 0.36275 0.36275 0.62210 1.00000
  Hf3 Hf 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.09170 0.09170 0.85062 1.00000
  Ti2 Ti 0.27111 0.27111 0.26458 1.00000
  Ti3 Ti 0.72889 0.72889 0.73542 1.00000
  Ti4 Ti 0.90830 0.90830 0.14938 1.00000
  Mo1 Mo 0.54482 0.54482 0.11630 1.00000
  Mo2 Mo 0.45518 0.45518 0.88370 1.00000
  Mo3 Mo 0.81566 0.81566 0.97232 1.00000
  Mo4 Mo 0.18434 0.18434 0.02768 1.00000
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