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Tm3Ti3Ga8

Alexandria ALEX

Alex-ID: agm005695601 · Space group: Immm (#71)

Basic Information

Formula
Tm3Ti3Ga8
Alex-ID
agm005695601
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
263.53
ų
Cell a
4.2102
Å
Cell b
9.3888
Å
Cell c
8.4210
Å
α angle
123.88
°
β angle
104.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Ti3Ga8
Tm
3.00 · 21.4%
Ti
3.00 · 21.4%
Ga
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0652
eV/atom
Formation energy
-0.4956
eV/atom
Corrected total energy
-68.2729
eV
Raw total energy
-68.2729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
8.0195
Total magnetisation
1.9623
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Tm3Ga5 TiGa

Computed at

2023-06-29 11:28:17.018162

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: agm005695601).

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 agm005695601
data_agm005695601
_cell_length_a     4.21021
_cell_length_b     9.38879
_cell_length_c     8.42102
_cell_angle_alpha  123.88041
_cell_angle_beta   104.47648
_cell_angle_gamma  90.00000
_cell_volume       263.52640
_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 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.20506 0.20506 0.41012 1.00000
  Tm3 Tm 0.79494 0.79494 0.58988 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.81803 0.00000 1.00000
  Ti3 Ti 1.00000 0.18197 1.00000 1.00000
  Ga1 Ga 0.36381 0.07734 0.72762 1.00000
  Ga2 Ga 0.63619 0.92266 0.27238 1.00000
  Ga3 Ga 0.36381 0.65028 0.72762 1.00000
  Ga4 Ga 0.63619 0.34972 0.27238 1.00000
  Ga5 Ga 0.15665 0.79190 0.31331 1.00000
  Ga6 Ga 0.84335 0.20810 0.68669 1.00000
  Ga7 Ga 0.15665 0.52141 0.31331 1.00000
  Ga8 Ga 0.84335 0.47859 0.68669 1.00000
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