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TmSc4In

Alexandria ALEX

Alex-ID: agm003736760 · Space group: C2/c (#15)

Basic Information

Formula
TmSc4In
Alex-ID
agm003736760
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
295.12
ų
Cell a
5.6657
Å
Cell b
5.6657
Å
Cell c
11.0207
Å
α angle
103.88
°
β angle
103.88
°
γ angle
60.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmSc4In
Tm
2.00 · 16.7%
Sc
8.00 · 66.7%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0911
eV/atom
Formation energy
-0.1033
eV/atom
Corrected total energy
-66.3736
eV
Raw total energy
-66.3736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
20.2488
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC4_1166_spg15

Decomposition

Sc3In Tm Sc

Computed at

2022-04-18 23:36:19.235575

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: agm003736760).

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 agm003736760
data_agm003736760
_cell_length_a     5.66566
_cell_length_b     5.66566
_cell_length_c     11.02065
_cell_angle_alpha  103.88461
_cell_angle_beta   103.88461
_cell_angle_gamma  60.26655
_cell_volume       295.12341
_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 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
  Sc1 Sc 0.25406 0.41800 0.74954 1.00000
  Sc2 Sc 0.16511 0.67141 0.49771 1.00000
  Sc3 Sc 0.83489 0.32859 0.50229 1.00000
  Sc4 Sc 0.41800 0.25406 0.24954 1.00000
  Sc5 Sc 0.58200 0.74594 0.75046 1.00000
  Sc6 Sc 0.32859 0.83489 0.00229 1.00000
  Sc7 Sc 0.67141 0.16511 0.99771 1.00000
  Sc8 Sc 0.74594 0.58200 0.25046 1.00000
  In1 In 0.07733 0.92267 0.25000 1.00000
  In2 In 0.92267 0.07733 0.75000 1.00000
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