Navigation

HEAS Data Platform · Materials Science Database

Tm2TiAl2Co5

Alexandria ALEX

Alex-ID: agm005131252 · Space group: P4/mbm (#127)

Basic Information

Formula
Tm2TiAl2Co5
Alex-ID
agm005131252
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
294.51
ų
Cell a
3.2159
Å
Cell b
9.5697
Å
Cell c
9.5697
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2TiAl2Co5
Tm
4.00 · 20.0%
Ti
2.00 · 10.0%
Al
4.00 · 20.0%
Co
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1835
eV/atom
Formation energy
-0.2949
eV/atom
Corrected total energy
-125.7931
eV
Raw total energy
-125.7931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
9.4351
Total magnetisation
-0.0024
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Tm2AlCo2 TiAlCo2 TmCo2 AlCo

Computed at

2022-07-14 11:03:09.598990

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: agm005131252).

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 agm005131252
data_agm005131252
_cell_length_a     3.21593
_cell_length_b     9.56973
_cell_length_c     9.56973
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       294.51412
_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
  Tm1 Tm 0.00000 0.67301 0.17301 1.00000
  Tm2 Tm 0.00000 0.32699 0.82699 1.00000
  Tm3 Tm 0.00000 0.17301 0.32699 1.00000
  Tm4 Tm 0.00000 0.82699 0.67301 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.12504 0.62504 1.00000
  Al2 Al 0.00000 0.87496 0.37496 1.00000
  Al3 Al 0.00000 0.62504 0.87496 1.00000
  Al4 Al 0.00000 0.37496 0.12504 1.00000
  Co1 Co 0.50000 0.20028 0.06277 1.00000
  Co2 Co 0.50000 0.79972 0.93723 1.00000
  Co3 Co 0.50000 0.06277 0.79972 1.00000
  Co4 Co 0.50000 0.70028 0.43723 1.00000
  Co5 Co 0.50000 0.93723 0.20028 1.00000
  Co6 Co 0.50000 0.29972 0.56277 1.00000
  Co7 Co 0.50000 0.56277 0.70028 1.00000
  Co8 Co 0.50000 0.43723 0.29972 1.00000
  Co9 Co 0.50000 0.50000 0.00000 1.00000
  Co10 Co 0.50000 0.00000 0.50000 1.00000
Get direct link