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Sc4TlAg2

Alexandria ALEX

Alex-ID: agm006010087 · Space group: R-3m (#166)

Basic Information

Formula
Sc4TlAg2
Alex-ID
agm006010087
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
158.70
ų
Cell a
4.8716
Å
Cell b
4.8716
Å
Cell c
8.2179
Å
α angle
72.76
°
β angle
72.76
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4TlAg2
Sc
4.00 · 57.1%
Tl
1.00 · 14.3%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1633
eV/atom
Formation energy
-0.1123
eV/atom
Corrected total energy
-34.1810
eV
Raw total energy
-34.1810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5997
Total magnetisation
0.6429
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Sc2Tl ScAg

Computed at

2023-10-15 17:27:22

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: agm006010087).

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 agm006010087
data_agm006010087
_cell_length_a     4.87158
_cell_length_b     4.87158
_cell_length_c     8.21788
_cell_angle_alpha  72.75840
_cell_angle_beta   72.75841
_cell_angle_gamma  59.99999
_cell_volume       158.69987
_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
  Sc1 Sc 0.86746 0.86746 0.39763 1.00000
  Sc2 Sc 0.13254 0.13254 0.60237 1.00000
  Sc3 Sc 0.61054 0.61054 0.16839 1.00000
  Sc4 Sc 0.38946 0.38946 0.83161 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.74453 0.74453 0.76639 1.00000
  Ag2 Ag 0.25547 0.25547 0.23361 1.00000
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