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Ba2TmIn3

Alexandria ALEX

Alex-ID: agm036253151 · Space group: R-3m (#166)

Basic Information

Formula
Ba2TmIn3
Alex-ID
agm036253151
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
201.66
ų
Cell a
6.4244
Å
Cell b
6.4244
Å
Cell c
6.4244
Å
α angle
63.41
°
β angle
63.41
°
γ angle
63.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TmIn3
Ba
2.00 · 33.3%
Tm
1.00 · 16.7%
In
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-0.3555
eV/atom
Corrected total energy
-18.7588
eV
Raw total energy
-18.7588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5783
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Tm5In4 Ba3In5 BaIn

Computed at

2025-04-13 16:08:14

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: agm036253151).

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 agm036253151
data_agm036253151
_cell_length_a     6.42444
_cell_length_b     6.42444
_cell_length_c     6.42444
_cell_angle_alpha  63.41494
_cell_angle_beta   63.41494
_cell_angle_gamma  63.41494
_cell_volume       201.66425
_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
  Ba1 Ba 0.37646 0.37646 0.37646 1.00000
  Ba2 Ba 0.62354 0.62354 0.62354 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
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