Navigation

HEAS Data Platform · Materials Science Database

NaTm3In4

Alexandria ALEX

Alex-ID: agm005958905 · Space group: R-3m (#166)

Basic Information

Formula
NaTm3In4
Alex-ID
agm005958905
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.11
ų
Cell a
5.2416
Å
Cell b
5.2416
Å
Cell c
9.1361
Å
α angle
73.33
°
β angle
73.33
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTm3In4
Na
1.00 · 12.5%
Tm
3.00 · 37.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-0.3233
eV/atom
Corrected total energy
-28.3988
eV
Raw total energy
-28.3988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0868
eV
DOS at Fermi level
4.1113
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

TmIn2 TmIn Na

Computed at

2023-09-30 14:59:54.508116

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: agm005958905).

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 agm005958905
data_agm005958905
_cell_length_a     5.24161
_cell_length_b     5.24161
_cell_length_c     9.13612
_cell_angle_alpha  73.32984
_cell_angle_beta   73.32984
_cell_angle_gamma  60.00000
_cell_volume       205.10924
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.25226 0.25226 0.24322 1.00000
  Tm2 Tm 0.74774 0.74774 0.75678 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  In1 In 0.87535 0.87535 0.37394 1.00000
  In2 In 0.37530 0.37530 0.87411 1.00000
  In3 In 0.12465 0.12465 0.62606 1.00000
  In4 In 0.62470 0.62470 0.12589 1.00000
Get direct link