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Tm8In

Alexandria ALEX

Alex-ID: agm003300295 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm8In
Alex-ID
agm003300295
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
262.25
ų
Cell a
4.8331
Å
Cell b
7.7524
Å
Cell c
7.7524
Å
α angle
84.42
°
β angle
71.84
°
γ angle
71.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8In
Tm
8.00 · 88.9%
In
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-0.0709
eV/atom
Corrected total energy
-39.1796
eV
Raw total energy
-39.1796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8384
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

Tm2In Tm

Computed at

2022-01-17 15:00:27.064571

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: agm003300295).

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 agm003300295
data_agm003300295
_cell_length_a     4.83307
_cell_length_b     7.75244
_cell_length_c     7.75244
_cell_angle_alpha  84.42407
_cell_angle_beta   71.83753
_cell_angle_gamma  71.83753
_cell_volume       262.24576
_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 0.33731 1.00000 0.32539 1.00000
  Tm2 Tm 0.66269 0.00000 0.67461 1.00000
  Tm3 Tm 0.66481 0.33519 0.33519 1.00000
  Tm4 Tm 0.33731 0.32539 1.00000 1.00000
  Tm5 Tm 1.00000 0.33519 0.66481 1.00000
  Tm6 Tm 0.66269 0.67461 0.00000 1.00000
  Tm7 Tm 0.33519 0.66481 0.66481 1.00000
  Tm8 Tm 0.00000 0.66481 0.33519 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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