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Tm3ScIn3

Alexandria ALEX

Alex-ID: agm003545490 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
Tm3ScIn3
Alex-ID
agm003545490
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
363.95
ų
Cell a
5.1312
Å
Cell b
9.0500
Å
Cell c
9.0500
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3ScIn3
Tm
6.00 · 42.9%
Sc
2.00 · 14.3%
In
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1344
eV/atom
Formation energy
-0.2594
eV/atom
Corrected total energy
-59.7416
eV
Raw total energy
-59.7416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7956
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3C3_333_spg194

Decomposition

Tm5In4 Sc2In ScIn

Computed at

2022-04-04 07:19:54.838803

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: agm003545490).

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 agm003545490
data_agm003545490
_cell_length_a     5.13124
_cell_length_b     9.04996
_cell_length_c     9.04996
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       363.95341
_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 0.25000 0.77671 0.76457 1.00000
  Tm2 Tm 0.25000 0.23543 0.01214 1.00000
  Tm3 Tm 0.25000 0.98786 0.22329 1.00000
  Tm4 Tm 0.75000 0.22329 0.23543 1.00000
  Tm5 Tm 0.75000 0.76457 0.98786 1.00000
  Tm6 Tm 0.75000 0.01214 0.77671 1.00000
  Sc1 Sc 0.25000 0.66667 0.33333 1.00000
  Sc2 Sc 0.75000 0.33333 0.66667 1.00000
  In1 In 0.75000 0.61960 0.53898 1.00000
  In2 In 0.75000 0.46102 0.08062 1.00000
  In3 In 0.75000 0.91938 0.38040 1.00000
  In4 In 0.25000 0.38040 0.46102 1.00000
  In5 In 0.25000 0.53898 0.91938 1.00000
  In6 In 0.25000 0.08062 0.61960 1.00000
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