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Tm(TiIn2)2

Alexandria ALEX

Alex-ID: agm041340323 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm(TiIn2)2
Alex-ID
agm041340323
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
152.91
ų
Cell a
5.9034
Å
Cell b
5.9034
Å
Cell c
5.9034
Å
α angle
103.75
°
β angle
103.75
°
γ angle
121.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(TiIn2)2
Tm
1.00 · 14.3%
Ti
2.00 · 28.6%
In
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-0.2129
eV/atom
Corrected total energy
-32.8301
eV
Raw total energy
-32.8301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_31_spg87

Decomposition

Ti2In TmIn3

Computed at

2025-05-29 16:43:39

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: agm041340323).

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 agm041340323
data_agm041340323
_cell_length_a     5.90337
_cell_length_b     5.90337
_cell_length_c     5.90337
_cell_angle_alpha  103.74537
_cell_angle_beta   103.74537
_cell_angle_gamma  121.65379
_cell_volume       152.91077
_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
  In1 In 0.29704 0.70296 0.00000 1.00000
  In2 In 0.70296 0.29704 0.00000 1.00000
  In3 In 0.70296 0.70296 0.40593 1.00000
  In4 In 0.29704 0.29704 0.59407 1.00000
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