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Ti2Mn4FeB2Ir

Alexandria ALEX

Alex-ID: agm011296879 · Space group: P4/mbm (#127)

Basic Information

Formula
Ti2Mn4FeB2Ir
Alex-ID
agm011296879
Elements
5
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
227.00
ų
Cell a
8.8340
Å
Cell b
8.8340
Å
Cell c
2.9088
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Mn4FeB2Ir
Ti
4.00 · 20.0%
Mn
8.00 · 40.0%
Fe
2.00 · 10.0%
B
4.00 · 20.0%
Ir
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1507
eV/atom
Formation energy
-0.3584
eV/atom
Corrected total energy
-173.4614
eV
Raw total energy
-173.4614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1219
Total magnetisation
11.1874
μB

Additional Information

Prototype ID

ABC2D2E4_44_spg127

Decomposition

Ti3MnIr4 Ti2MnIr Ti2Mn3B4 Mn2B Fe

Computed at

2024-06-28 19:47:48.624593

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: agm011296879).

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 agm011296879
data_agm011296879
_cell_length_a     8.83395
_cell_length_b     8.83395
_cell_length_c     2.90875
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.99528
_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 0.68084 0.18084 0.00000 1.00000
  Ti2 Ti 0.31916 0.81916 0.00000 1.00000
  Ti3 Ti 0.18084 0.31916 0.00000 1.00000
  Ti4 Ti 0.81916 0.68084 0.00000 1.00000
  Mn1 Mn 0.56968 0.70837 0.50000 1.00000
  Mn2 Mn 0.43032 0.29163 0.50000 1.00000
  Mn3 Mn 0.06968 0.79163 0.50000 1.00000
  Mn4 Mn 0.93032 0.20837 0.50000 1.00000
  Mn5 Mn 0.29163 0.56968 0.50000 1.00000
  Mn6 Mn 0.70837 0.43032 0.50000 1.00000
  Mn7 Mn 0.20837 0.06968 0.50000 1.00000
  Mn8 Mn 0.79163 0.93032 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  B1 B 0.13171 0.63171 0.00000 1.00000
  B2 B 0.86829 0.36829 0.00000 1.00000
  B3 B 0.63171 0.86829 0.00000 1.00000
  B4 B 0.36829 0.13171 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
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