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Tm3ScAl3

Alexandria ALEX

Alex-ID: agm003545505 · Space group: Cmmm (#65)

Basic Information

Formula
Tm3ScAl3
Alex-ID
agm003545505
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
333.90
ų
Cell a
7.0528
Å
Cell b
7.0528
Å
Cell c
6.7170
Å
α angle
90.00
°
β angle
90.00
°
γ angle
87.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3ScAl3
Tm
6.00 · 42.9%
Sc
2.00 · 14.3%
Al
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1068
eV/atom
Formation energy
-0.2676
eV/atom
Corrected total energy
-65.7123
eV
Raw total energy
-65.7123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
6.1253
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

ScAl Tm2Al TmAl

Computed at

2022-03-23 08:11:10.089724

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: agm003545505).

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 agm003545505
data_agm003545505
_cell_length_a     7.05282
_cell_length_b     7.05283
_cell_length_c     6.71695
_cell_angle_alpha  90.00168
_cell_angle_beta   90.00169
_cell_angle_gamma  87.91198
_cell_volume       333.89535
_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 0.74610 0.74610 0.49993 1.00000
  Tm2 Tm 0.25208 0.74792 0.50000 1.00000
  Tm3 Tm 0.74792 0.25208 0.50000 1.00000
  Tm4 Tm 0.28106 0.71894 0.00000 1.00000
  Tm5 Tm 0.71894 0.28106 1.00000 1.00000
  Tm6 Tm 0.25390 0.25390 0.50007 1.00000
  Sc1 Sc 0.75516 0.75516 0.00000 1.00000
  Sc2 Sc 0.24484 0.24484 1.00000 1.00000
  Al1 Al 0.00002 0.00002 0.22654 1.00000
  Al2 Al 0.99998 0.50003 0.76415 1.00000
  Al3 Al 0.50003 0.99998 0.76416 1.00000
  Al4 Al 0.00002 0.49997 0.23585 1.00000
  Al5 Al 0.49997 0.00002 0.23584 1.00000
  Al6 Al 0.99998 0.99998 0.77346 1.00000
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