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HEAS Data Platform · Materials Science Database

Ti4MnCo2Ir

Alexandria ALEX

Alex-ID: agm043059634 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ti4MnCo2Ir
Alex-ID
agm043059634
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
109.30
ų
Cell a
4.2714
Å
Cell b
4.2714
Å
Cell c
5.9906
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4MnCo2Ir
Ti
4.00 · 50.0%
Mn
1.00 · 12.5%
Co
2.00 · 25.0%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.5181
eV/atom
Corrected total energy
-68.0028
eV
Raw total energy
-68.0028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
6.5170
Total magnetisation
1.0984
μB

Additional Information

Prototype ID

ABC2D4_467_spg10

Decomposition

Ti2MnIr TiCo

Computed at

2024-12-24 00:09:52

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: agm043059634).

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 agm043059634
data_agm043059634
_cell_length_a     4.27141
_cell_length_b     4.27141
_cell_length_c     5.99065
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       109.29912
_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 0.50000 0.00000 0.25498 1.00000
  Ti2 Ti 0.50000 0.00000 0.74502 1.00000
  Ti3 Ti 0.00000 0.50000 0.74502 1.00000
  Ti4 Ti 0.00000 0.50000 0.25498 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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