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TmSc5Ag12

Alexandria ALEX

Alex-ID: agm063391273 · Space group: Cmmm (#65)

Basic Information

Formula
TmSc5Ag12
Alex-ID
agm063391273
Elements
3
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
349.00
ų
Cell a
8.8558
Å
Cell b
8.8558
Å
Cell c
5.0845
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmSc5Ag12
Tm
1.00 · 5.6%
Sc
5.00 · 27.8%
Ag
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.2926
eV/atom
Corrected total energy
-75.6109
eV
Raw total energy
-75.6109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0250
eV
DOS at Fermi level
8.6886
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_73_spg8

Decomposition

TmAg2 ScAg2

Computed at

2025-03-02 02:43:07

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: agm063391273).

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 agm063391273
data_agm063391273
_cell_length_a     8.85584
_cell_length_b     8.85584
_cell_length_c     5.08451
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.92796
_cell_volume       349.00326
_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 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.66793 0.33207 0.50000 1.00000
  Sc3 Sc 0.33207 0.66793 0.50000 1.00000
  Sc4 Sc 0.16662 0.83338 0.00000 1.00000
  Sc5 Sc 0.83338 0.16662 0.00000 1.00000
  Ag1 Ag 0.33019 0.33019 0.50000 1.00000
  Ag2 Ag 0.66981 0.66981 0.50000 1.00000
  Ag3 Ag 0.16345 0.16345 0.00000 1.00000
  Ag4 Ag 0.83655 0.83655 0.00000 1.00000
  Ag5 Ag 0.83612 0.49892 0.00000 1.00000
  Ag6 Ag 0.50108 0.16388 0.00000 1.00000
  Ag7 Ag 0.49892 0.83612 0.00000 1.00000
  Ag8 Ag 0.16388 0.50108 0.00000 1.00000
  Ag9 Ag 0.00000 0.33285 0.50000 1.00000
  Ag10 Ag 0.33285 0.00000 0.50000 1.00000
  Ag11 Ag 0.66715 1.00000 0.50000 1.00000
  Ag12 Ag 1.00000 0.66715 0.50000 1.00000
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