Navigation

HEAS Data Platform · Materials Science Database

Tm2Sc5In4

Alexandria ALEX

Alex-ID: agm005677913 · Space group: P2/m (#10)

Basic Information

Formula
Tm2Sc5In4
Alex-ID
agm005677913
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
268.03
ų
Cell a
3.1992
Å
Cell b
8.1654
Å
Cell c
10.3134
Å
α angle
84.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Sc5In4
Tm
2.00 · 18.2%
Sc
5.00 · 45.5%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1969
eV/atom
Formation energy
-0.1783
eV/atom
Corrected total energy
-53.6407
eV
Raw total energy
-53.6407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
13.1168
Total magnetisation
2.0516
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Tm5In4 Tm4ScIn3 Sc2In

Computed at

2023-06-22 13:35:48.257463

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: agm005677913).

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 agm005677913
data_agm005677913
_cell_length_a     3.19923
_cell_length_b     8.16540
_cell_length_c     10.31337
_cell_angle_alpha  84.18306
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       268.02873
_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 1.00000 0.92021 0.64298 1.00000
  Tm2 Tm 0.00000 0.07979 0.35702 1.00000
  Sc1 Sc 0.00000 0.45602 0.31647 1.00000
  Sc2 Sc 0.00000 0.81528 0.15688 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Sc4 Sc 1.00000 0.18472 0.84312 1.00000
  Sc5 Sc 1.00000 0.54398 0.68353 1.00000
  In1 In 0.50000 0.26780 0.56796 1.00000
  In2 In 0.50000 0.81526 0.89642 1.00000
  In3 In 0.50000 0.73220 0.43204 1.00000
  In4 In 0.50000 0.18474 0.10358 1.00000
Get direct link