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Tm3Sc2In

Alexandria ALEX

Alex-ID: agm005665536 · Space group: C2/c (#15)

Basic Information

Formula
Tm3Sc2In
Alex-ID
agm005665536
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
321.68
ų
Cell a
11.1813
Å
Cell b
6.2550
Å
Cell c
6.2550
Å
α angle
118.23
°
β angle
73.58
°
γ angle
73.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Sc2In
Tm
6.00 · 50.0%
Sc
4.00 · 33.3%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-0.1275
eV/atom
Corrected total energy
-59.2250
eV
Raw total energy
-59.2250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
15.1558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2571_spg15

Decomposition

TmScIn Sc3In Tm

Computed at

2023-08-24 20:16:18.457006

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: agm005665536).

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 agm005665536
data_agm005665536
_cell_length_a     11.18131
_cell_length_b     6.25504
_cell_length_c     6.25504
_cell_angle_alpha  118.23427
_cell_angle_beta   73.57608
_cell_angle_gamma  73.57609
_cell_volume       321.67752
_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 0.75000 0.13308 0.86692 1.00000
  Tm2 Tm 0.88513 0.10562 0.29432 1.00000
  Tm3 Tm 0.38513 0.29432 0.10562 1.00000
  Tm4 Tm 0.61487 0.70568 0.89438 1.00000
  Tm5 Tm 0.11487 0.89438 0.70568 1.00000
  Tm6 Tm 0.25000 0.86692 0.13308 1.00000
  Sc1 Sc 0.05182 0.50270 0.23271 1.00000
  Sc2 Sc 0.55182 0.23271 0.50270 1.00000
  Sc3 Sc 0.94818 0.49730 0.76729 1.00000
  Sc4 Sc 0.44818 0.76729 0.49730 1.00000
  In1 In 0.25000 0.33349 0.66651 1.00000
  In2 In 0.75000 0.66651 0.33349 1.00000
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