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HfTi3Pt

Alexandria ALEX

Alex-ID: agm003733007 · Space group: Cmcm (#63)

Basic Information

Formula
HfTi3Pt
Alex-ID
agm003733007
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
182.95
ų
Cell a
5.3050
Å
Cell b
5.4972
Å
Cell c
6.8489
Å
α angle
113.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTi3Pt
Hf
2.00 · 20.0%
Ti
6.00 · 60.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3182
eV/atom
Formation energy
-0.1957
eV/atom
Corrected total energy
-81.4092
eV
Raw total energy
-81.4092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7477
Total magnetisation
2.8501
μB

Additional Information

Prototype ID

ABC3_182_spg63

Decomposition

Ti3Pt Hf

Computed at

2022-04-18 02:17:29.684237

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: agm003733007).

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 agm003733007
data_agm003733007
_cell_length_a     5.30504
_cell_length_b     5.49722
_cell_length_c     6.84894
_cell_angle_alpha  113.66067
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.94550
_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 0.25000 0.42023 0.84046 1.00000
  Hf2 Hf 0.75000 0.57977 0.15954 1.00000
  Ti1 Ti 0.25000 0.82375 0.64751 1.00000
  Ti2 Ti 0.75000 0.17625 0.35249 1.00000
  Ti3 Ti 0.25000 0.40156 0.31343 1.00000
  Ti4 Ti 0.75000 0.59844 0.68657 1.00000
  Ti5 Ti 0.25000 0.91187 0.31343 1.00000
  Ti6 Ti 0.75000 0.08813 0.68657 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
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