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Ti4MnFe2Ir

Alexandria ALEX

Alex-ID: agm034343587 · Space group: R-3m (#166)

Basic Information

Formula
Ti4MnFe2Ir
Alex-ID
agm034343587
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
108.04
ų
Cell a
7.3281
Å
Cell b
7.3281
Å
Cell c
7.3281
Å
α angle
33.72
°
β angle
33.72
°
γ angle
33.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4MnFe2Ir
Ti
4.00 · 50.0%
Mn
1.00 · 12.5%
Fe
2.00 · 25.0%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.5450
eV/atom
Corrected total energy
-70.8958
eV
Raw total energy
-70.8958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1975
eV
DOS at Fermi level
0.9575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Ti2MnIr TiFe

Computed at

2024-11-01 10:38:48.165922

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: agm034343587).

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 agm034343587
data_agm034343587
_cell_length_a     7.32809
_cell_length_b     7.32809
_cell_length_c     7.32809
_cell_angle_alpha  33.71756
_cell_angle_beta   33.71756
_cell_angle_gamma  33.71756
_cell_volume       108.03673
_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 0.37163 0.37163 0.37163 1.00000
  Ti2 Ti 0.87883 0.87883 0.87883 1.00000
  Ti3 Ti 0.12117 0.12117 0.12117 1.00000
  Ti4 Ti 0.62837 0.62837 0.62837 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.75019 0.75019 0.75019 1.00000
  Fe2 Fe 0.24981 0.24981 0.24981 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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