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Tm(TiIr)2

Alexandria ALEX

Alex-ID: agm003407366 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm(TiIr)2
Alex-ID
agm003407366
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
95.88
ų
Cell a
4.2206
Å
Cell b
4.2206
Å
Cell c
6.1544
Å
α angle
110.05
°
β angle
110.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(TiIr)2
Tm
1.00 · 20.0%
Ti
2.00 · 40.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-0.8141
eV/atom
Corrected total energy
-42.0537
eV
Raw total energy
-42.0537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1965
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Tm3Ti2Ir3 Ti2Ir Tm2TiIr3

Computed at

2022-02-12 01:39:14.261624

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: agm003407366).

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 agm003407366
data_agm003407366
_cell_length_a     4.22062
_cell_length_b     4.22062
_cell_length_c     6.15435
_cell_angle_alpha  110.05348
_cell_angle_beta   110.05348
_cell_angle_gamma  90.00000
_cell_volume       95.87848
_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 0.00000 0.00000 1.00000
  Ti1 Ti 0.75000 0.25000 0.50000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
  Ir1 Ir 0.61898 0.61898 0.23796 1.00000
  Ir2 Ir 0.38102 0.38102 0.76204 1.00000
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