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Hf2Ti2Mn3

Alexandria ALEX

Alex-ID: agm009273601 · Space group: R-3m (#166)

Basic Information

Formula
Hf2Ti2Mn3
Alex-ID
agm009273601
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
114.41
ų
Cell a
7.6722
Å
Cell b
7.6722
Å
Cell c
7.6722
Å
α angle
32.27
°
β angle
32.27
°
γ angle
32.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Ti2Mn3
Hf
2.00 · 28.6%
Ti
2.00 · 28.6%
Mn
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1786
eV/atom
Formation energy
-0.0174
eV/atom
Corrected total energy
-63.3269
eV
Raw total energy
-63.3269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
7.5855
Total magnetisation
2.9836
μB

Additional Information

Prototype ID

A2B2C3_196_spg12

Decomposition

TiMn Hf2TiMn3 HfTi2Mn

Computed at

2024-03-08 09:14:57.118437

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: agm009273601).

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 agm009273601
data_agm009273601
_cell_length_a     7.67224
_cell_length_b     7.67224
_cell_length_c     7.67224
_cell_angle_alpha  32.26660
_cell_angle_beta   32.26660
_cell_angle_gamma  32.26660
_cell_volume       114.40845
_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 0.87435 0.87435 0.87435 1.00000
  Hf2 Hf 0.12565 0.12565 0.12565 1.00000
  Ti1 Ti 0.62287 0.62287 0.62287 1.00000
  Ti2 Ti 0.37713 0.37713 0.37713 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.74173 0.74173 0.74173 1.00000
  Mn3 Mn 0.25827 0.25827 0.25827 1.00000
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