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Tm3TiIn2

Alexandria ALEX

Alex-ID: agm033232364 · Space group: Cmmm (#65)

Basic Information

Formula
Tm3TiIn2
Alex-ID
agm033232364
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
300.00
ų
Cell a
8.0764
Å
Cell b
8.0764
Å
Cell c
7.8472
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3TiIn2
Tm
6.00 · 50.0%
Ti
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.2362
eV/atom
Corrected total energy
-56.5314
eV
Raw total energy
-56.5314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
9.8206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1177_spg12

Decomposition

Tm5In4 Tm2In Ti

Computed at

2025-04-14 14:14:03

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: agm033232364).

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 agm033232364
data_agm033232364
_cell_length_a     8.07638
_cell_length_b     8.07638
_cell_length_c     7.84723
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.11915
_cell_volume       300.00121
_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 0.33341 0.66659 0.75682 1.00000
  Tm2 Tm 0.00000 0.00000 0.24199 1.00000
  Tm3 Tm 0.66659 0.33341 0.24318 1.00000
  Tm4 Tm 0.33341 0.66659 0.24318 1.00000
  Tm5 Tm 0.66659 0.33341 0.75682 1.00000
  Tm6 Tm 0.00000 0.00000 0.75801 1.00000
  Ti1 Ti 0.81269 0.18731 0.00000 1.00000
  Ti2 Ti 0.18731 0.81269 0.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  In3 In 0.83430 0.16570 0.50000 1.00000
  In4 In 0.16570 0.83430 0.50000 1.00000
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