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Tm5In2

Alexandria ALEX

Alex-ID: agm003288680 · Space group: R-3m (#166)

Basic Information

Formula
Tm5In2
Alex-ID
agm003288680
Elements
2
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
384.38
ų
Cell a
5.3122
Å
Cell b
9.1757
Å
Cell c
8.4563
Å
α angle
100.26
°
β angle
108.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5In2
Tm
10.00 · 71.4%
In
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.2559
eV/atom
Corrected total energy
-59.3756
eV
Raw total energy
-59.3756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
11.3513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_162_spg166

Decomposition

Tm2In Tm

Computed at

2022-01-15 19:56:57.684695

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: agm003288680).

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 agm003288680
data_agm003288680
_cell_length_a     5.31220
_cell_length_b     9.17571
_cell_length_c     8.45626
_cell_angle_alpha  100.25528
_cell_angle_beta   108.30640
_cell_angle_gamma  90.00000
_cell_volume       384.38276
_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 0.38770 0.46279 0.27595 1.00000
  Tm2 Tm 0.11175 0.03721 0.72405 1.00000
  Tm3 Tm 0.02175 0.67372 0.54236 1.00000
  Tm4 Tm 0.47938 0.82628 0.45764 1.00000
  Tm5 Tm 0.97825 0.32628 0.45764 1.00000
  Tm6 Tm 0.52062 0.17372 0.54236 1.00000
  Tm7 Tm 0.88825 0.96279 0.27595 1.00000
  Tm8 Tm 0.61230 0.53721 0.72405 1.00000
  Tm9 Tm 0.75017 0.25000 1.00000 1.00000
  Tm10 Tm 0.24983 0.75000 0.00000 1.00000
  In1 In 0.17549 0.39202 0.85047 1.00000
  In2 In 0.32502 0.10798 0.14953 1.00000
  In3 In 0.82451 0.60798 0.14953 1.00000
  In4 In 0.67498 0.89202 0.85047 1.00000
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