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Hf2Ti2Mn5

Alexandria ALEX

Alex-ID: agm009916319 · Space group: C2/m (#12)

Basic Information

Formula
Hf2Ti2Mn5
Alex-ID
agm009916319
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.94
ų
Cell a
6.7374
Å
Cell b
6.7374
Å
Cell c
6.7232
Å
α angle
72.40
°
β angle
72.40
°
γ angle
25.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Ti2Mn5
Hf
2.00 · 22.2%
Ti
2.00 · 22.2%
Mn
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1194
eV/atom
Formation energy
-0.1184
eV/atom
Corrected total energy
-82.6099
eV
Raw total energy
-82.6099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_328_spg12

Decomposition

TiMn Hf2TiMn3 HfMn2

Computed at

2024-03-18 23:17:48

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: agm009916319).

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 agm009916319
data_agm009916319
_cell_length_a     6.73738
_cell_length_b     6.73738
_cell_length_c     6.72322
_cell_angle_alpha  72.39621
_cell_angle_beta   72.39621
_cell_angle_gamma  25.94705
_cell_volume       126.93585
_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 0.55706 0.55706 0.16644 1.00000
  Hf2 Hf 0.44294 0.44294 0.83356 1.00000
  Ti1 Ti 0.66120 0.66120 0.50347 1.00000
  Ti2 Ti 0.33880 0.33880 0.49653 1.00000
  Mn1 Mn 0.12564 0.12564 0.82244 1.00000
  Mn2 Mn 0.87436 0.87436 0.17756 1.00000
  Mn3 Mn 0.23249 0.23249 0.16080 1.00000
  Mn4 Mn 0.76751 0.76751 0.83920 1.00000
  Mn5 Mn 0.00000 0.00000 0.50000 1.00000
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