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Ti2Mn3Fe

Alexandria ALEX

Alex-ID: agm032807404 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ti2Mn3Fe
Alex-ID
agm032807404
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
150.79
ų
Cell a
4.6953
Å
Cell b
4.6953
Å
Cell c
7.8978
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Mn3Fe
Ti
4.00 · 33.3%
Mn
6.00 · 50.0%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-0.2721
eV/atom
Corrected total energy
-106.7878
eV
Raw total energy
-106.7878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0387
Total magnetisation
3.7717
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

TiMn2 TiFe2

Computed at

2025-04-01 22:24:08

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: agm032807404).

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 agm032807404
data_agm032807404
_cell_length_a     4.69534
_cell_length_b     4.69534
_cell_length_c     7.89780
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       150.78962
_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
  Ti1 Ti 0.33333 0.66667 0.43476 1.00000
  Ti2 Ti 0.66667 0.33333 0.56524 1.00000
  Ti3 Ti 0.66667 0.33333 0.93476 1.00000
  Ti4 Ti 0.33333 0.66667 0.06524 1.00000
  Mn1 Mn 0.82841 0.17159 0.25000 1.00000
  Mn2 Mn 0.82841 0.65682 0.25000 1.00000
  Mn3 Mn 0.34318 0.17159 0.25000 1.00000
  Mn4 Mn 0.17159 0.82841 0.75000 1.00000
  Mn5 Mn 0.17159 0.34318 0.75000 1.00000
  Mn6 Mn 0.65682 0.82841 0.75000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
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