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TmMg5Sc

Alexandria ALEX

Alex-ID: agm005763166 · Space group: C2/m (#12)

Basic Information

Formula
TmMg5Sc
Alex-ID
agm005763166
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.18
ų
Cell a
5.7001
Å
Cell b
5.7001
Å
Cell c
6.4802
Å
α angle
100.59
°
β angle
100.59
°
γ angle
115.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmMg5Sc
Tm
1.00 · 14.3%
Mg
5.00 · 71.4%
Sc
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1762
eV/atom
Formation energy
0.1278
eV/atom
Corrected total energy
-17.8817
eV
Raw total energy
-17.8817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0587
eV
DOS at Fermi level
4.4652
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC5_743_spg12

Decomposition

TmMg2 Mg3Sc

Computed at

2023-07-14 08:55:05.830822

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: agm005763166).

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 agm005763166
data_agm005763166
_cell_length_a     5.70012
_cell_length_b     5.70012
_cell_length_c     6.48015
_cell_angle_alpha  100.58671
_cell_angle_beta   100.58673
_cell_angle_gamma  115.07828
_cell_volume       179.18007
_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
  Mg1 Mg 0.48291 0.90968 0.23231 1.00000
  Mg2 Mg 0.90968 0.48291 0.23231 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Mg4 Mg 0.09032 0.51709 0.76769 1.00000
  Mg5 Mg 0.51709 0.09032 0.76769 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
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