Navigation

HEAS Data Platform · Materials Science Database

Tb3(TmIn3)2

Alexandria ALEX

Alex-ID: agm003348832 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb3(TmIn3)2
Alex-ID
agm003348832
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
367.71
ų
Cell a
5.7547
Å
Cell b
5.7547
Å
Cell c
11.8256
Å
α angle
104.08
°
β angle
104.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(TmIn3)2
Tb
3.00 · 27.3%
Tm
2.00 · 18.2%
In
6.00 · 54.5%

Energy & Stability

Energy above hull
0.5423
eV/atom
Formation energy
0.1016
eV/atom
Corrected total energy
-38.3404
eV
Raw total energy
-38.3404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8201
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3C6_7_spg139

Decomposition

TbTm2In3 Tb3In5 Tb2TmIn3

Computed at

2022-02-02 17:22:34.554110

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: agm003348832).

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 agm003348832
data_agm003348832
_cell_length_a     5.75471
_cell_length_b     5.75471
_cell_length_c     11.82561
_cell_angle_alpha  104.08233
_cell_angle_beta   104.08233
_cell_angle_gamma  90.00000
_cell_volume       367.71006
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.85118 0.85118 0.70236 1.00000
  Tb3 Tb 0.14882 0.14882 0.29764 1.00000
  Tm1 Tm 0.42532 0.42532 0.85065 1.00000
  Tm2 Tm 0.57468 0.57468 0.14935 1.00000
  In1 In 0.07300 0.57301 0.14601 1.00000
  In2 In 0.57300 0.07301 0.14601 1.00000
  In3 In 0.92700 0.42699 0.85399 1.00000
  In4 In 0.42700 0.92699 0.85399 1.00000
  In5 In 0.71159 0.71159 0.42318 1.00000
  In6 In 0.28841 0.28841 0.57682 1.00000
Get direct link