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Tm3ScIn2

Alexandria ALEX

Alex-ID: agm045154992 · Space group: Pmma (#51)

Basic Information

Formula
Tm3ScIn2
Alex-ID
agm045154992
Elements
3
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
313.01
ų
Cell a
5.2397
Å
Cell b
6.5925
Å
Cell c
9.0615
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3ScIn2
Tm
6.00 · 50.0%
Sc
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.3407
eV/atom
Corrected total energy
-54.6595
eV
Raw total energy
-54.6595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
13.1327
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_388_spg4

Decomposition

TmScIn Tm2In

Computed at

2024-11-01 05:47:07.281401

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: agm045154992).

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 agm045154992
data_agm045154992
_cell_length_a     5.23971
_cell_length_b     6.59251
_cell_length_c     9.06149
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       313.00975
_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 0.00000 0.00755 0.50026 1.00000
  Tm2 Tm 0.50000 0.25781 0.66463 1.00000
  Tm3 Tm 0.00000 0.50755 0.49974 1.00000
  Tm4 Tm 0.50000 0.75781 0.33537 1.00000
  Tm5 Tm 0.50000 0.00756 0.99975 1.00000
  Tm6 Tm 0.50000 0.50756 0.00025 1.00000
  Sc1 Sc 0.00000 0.25738 0.16885 1.00000
  Sc2 Sc 0.00000 0.75738 0.83115 1.00000
  In1 In 0.50000 0.25765 0.32596 1.00000
  In2 In 0.00000 0.25767 0.84060 1.00000
  In3 In 0.50000 0.75765 0.67404 1.00000
  In4 In 0.00000 0.75767 0.15940 1.00000
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