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Tm2Ti13

Alexandria ALEX

Alex-ID: agm007802582 · Space group: Cmmm (#65)

Basic Information

Formula
Tm2Ti13
Alex-ID
agm007802582
Elements
2
Sites
15
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
281.36
ų
Cell a
7.2431
Å
Cell b
7.2431
Å
Cell c
9.0352
Å
α angle
90.00
°
β angle
90.00
°
γ angle
36.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Ti13
Tm
2.00 · 13.3%
Ti
13.00 · 86.7%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
0.0980
eV/atom
Corrected total energy
-110.1073
eV
Raw total energy
-110.1073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
18.3123
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B13_355_spg65

Decomposition

Ti Tm

Computed at

2024-03-21 19:16:53.558766

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: agm007802582).

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 agm007802582
data_agm007802582
_cell_length_a     7.24305
_cell_length_b     7.24305
_cell_length_c     9.03516
_cell_angle_alpha  90.00164
_cell_angle_beta   90.00164
_cell_angle_gamma  36.41178
_cell_volume       281.35951
_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 0.61463 0.61463 0.50002 1.00000
  Tm2 Tm 0.38576 0.38576 0.49999 1.00000
  Ti1 Ti 0.20280 0.20280 0.00001 1.00000
  Ti2 Ti 0.79761 0.79761 0.00001 1.00000
  Ti3 Ti 0.00022 0.00022 0.99997 1.00000
  Ti4 Ti 0.00022 0.00022 0.69878 1.00000
  Ti5 Ti 0.00017 0.00017 0.30117 1.00000
  Ti6 Ti 0.20011 0.20011 0.69004 1.00000
  Ti7 Ti 0.80028 0.80028 0.30998 1.00000
  Ti8 Ti 0.20006 0.20006 0.30998 1.00000
  Ti9 Ti 0.80033 0.80033 0.69004 1.00000
  Ti10 Ti 0.60356 0.60356 0.84238 1.00000
  Ti11 Ti 0.39684 0.39684 0.15762 1.00000
  Ti12 Ti 0.39687 0.39687 0.84238 1.00000
  Ti13 Ti 0.60352 0.60352 0.15762 1.00000
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