Navigation

HEAS Data Platform · Materials Science Database

Ti3MnFe2

Alexandria ALEX

Alex-ID: agm017886582 · Space group: Imma (#74)

Basic Information

Formula
Ti3MnFe2
Alex-ID
agm017886582
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
155.44
ų
Cell a
7.2504
Å
Cell b
7.2504
Å
Cell c
7.2504
Å
α angle
146.47
°
β angle
131.82
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3MnFe2
Ti
6.00 · 50.0%
Mn
2.00 · 16.7%
Fe
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.3668
eV/atom
Corrected total energy
-103.9605
eV
Raw total energy
-103.9605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.0956
Total magnetisation
0.6424
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Ti4MnFe3 Ti2MnFe

Computed at

2024-11-03 05:49:49.296646

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: agm017886582).

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 agm017886582
data_agm017886582
_cell_length_a     7.25039
_cell_length_b     7.25039
_cell_length_c     7.25039
_cell_angle_alpha  146.47383
_cell_angle_beta   131.82332
_cell_angle_gamma  59.96894
_cell_volume       155.44398
_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 0.66596 0.16697 0.49899 1.00000
  Ti2 Ti 0.83202 0.83303 0.99899 1.00000
  Ti3 Ti 0.00000 0.50000 0.50000 1.00000
  Ti4 Ti 0.33404 0.83303 0.50101 1.00000
  Ti5 Ti 0.50000 0.50000 0.00000 1.00000
  Ti6 Ti 0.16798 0.16697 0.00101 1.00000
  Mn1 Mn 0.58384 0.33384 0.25000 1.00000
  Mn2 Mn 0.41616 0.66616 0.75000 1.00000
  Fe1 Fe 0.91642 0.66642 0.25000 1.00000
  Fe2 Fe 0.24970 0.99970 0.25000 1.00000
  Fe3 Fe 0.08358 0.33358 0.75000 1.00000
  Fe4 Fe 0.75030 0.00030 0.75000 1.00000
Get direct link