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Ti4Mn3Co

Alexandria ALEX

Alex-ID: agm014188754 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ti4Mn3Co
Alex-ID
agm014188754
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
105.33
ų
Cell a
6.6468
Å
Cell b
6.6468
Å
Cell c
6.6468
Å
α angle
143.07
°
β angle
143.07
°
γ angle
53.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Mn3Co
Ti
4.00 · 50.0%
Mn
3.00 · 37.5%
Co
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3185
eV/atom
Corrected total energy
-68.7603
eV
Raw total energy
-68.7603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
5.5226
Total magnetisation
1.2028
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Ti4Mn3Co

Computed at

2024-08-05 03:44:36.414905

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: agm014188754).

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 agm014188754
data_agm014188754
_cell_length_a     6.64684
_cell_length_b     6.64684
_cell_length_c     6.64684
_cell_angle_alpha  143.07490
_cell_angle_beta   143.07490
_cell_angle_gamma  53.21291
_cell_volume       105.32920
_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 0.87421 0.37421 0.50000 1.00000
  Ti2 Ti 0.12579 0.62579 0.50000 1.00000
  Ti3 Ti 0.62579 0.12579 0.50000 1.00000
  Ti4 Ti 0.37421 0.87421 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.25119 0.25119 0.00000 1.00000
  Mn3 Mn 0.74881 0.74881 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
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