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Ti3MnIr2

Alexandria ALEX

Alex-ID: agm015367759 · Space group: P-3m1 (#164)

Basic Information

Formula
Ti3MnIr2
Alex-ID
agm015367759
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
173.25
ų
Cell a
4.3379
Å
Cell b
4.3379
Å
Cell c
10.6315
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3MnIr2
Ti
6.00 · 50.0%
Mn
2.00 · 16.7%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.7224
eV/atom
Corrected total energy
-109.8209
eV
Raw total energy
-109.8209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.2360
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

Ti2MnIr TiIr

Computed at

2025-01-03 19:31:56

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: agm015367759).

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 agm015367759
data_agm015367759
_cell_length_a     4.33785
_cell_length_b     4.33785
_cell_length_c     10.63149
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       173.25037
_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 0.41795 1.00000
  Ti2 Ti 0.66667 0.33333 0.09116 1.00000
  Ti3 Ti 0.00000 0.00000 0.74322 1.00000
  Ti4 Ti 0.00000 0.00000 0.25678 1.00000
  Ti5 Ti 0.33333 0.66667 0.90884 1.00000
  Ti6 Ti 0.66667 0.33333 0.58205 1.00000
  Mn1 Mn 0.33333 0.66667 0.66764 1.00000
  Mn2 Mn 0.66667 0.33333 0.33236 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.33333 0.66667 0.16913 1.00000
  Ir3 Ir 0.66667 0.33333 0.83087 1.00000
  Ir4 Ir 0.00000 0.00000 0.00000 1.00000
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