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Tm7Sc2

Alexandria ALEX

Alex-ID: agm005532550 · Space group: P-31m (#162)

Basic Information

Formula
Tm7Sc2
Alex-ID
agm005532550
Elements
2
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
258.88
ų
Cell a
5.9555
Å
Cell b
5.9555
Å
Cell c
8.4282
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm7Sc2
Tm
7.00 · 77.8%
Sc
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
0.0446
eV/atom
Corrected total energy
-43.5625
eV
Raw total energy
-43.5625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_2_spg162

Decomposition

Sc Tm

Computed at

2023-05-29 22:09:18.956636

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: agm005532550).

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 agm005532550
data_agm005532550
_cell_length_a     5.95545
_cell_length_b     5.95545
_cell_length_c     8.42816
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  120.00000
_cell_volume       258.87686
_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 0.00000 0.00000 1.00000
  Tm2 Tm 0.66471 0.00000 0.32859 1.00000
  Tm3 Tm 1.00000 0.66471 0.32859 1.00000
  Tm4 Tm 0.33529 0.33529 0.32859 1.00000
  Tm5 Tm 0.00000 0.33529 0.67141 1.00000
  Tm6 Tm 0.33529 0.00000 0.67141 1.00000
  Tm7 Tm 0.66471 0.66471 0.67141 1.00000
  Sc1 Sc 0.33333 0.66667 0.00000 1.00000
  Sc2 Sc 0.66667 0.33333 0.00000 1.00000
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