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Sc3TlSe

Alexandria ALEX

Alex-ID: agm014401554 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Sc3TlSe
Alex-ID
agm014401554
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
456.29
ų
Cell a
3.7638
Å
Cell b
8.5576
Å
Cell c
14.1665
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3TlSe
Sc
12.00 · 60.0%
Tl
4.00 · 20.0%
Se
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-0.7917
eV/atom
Corrected total energy
-115.2390
eV
Raw total energy
-115.2389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
19.9742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_547_spg19

Decomposition

Sc2Tl ScSe

Computed at

2025-01-03 10:44:39

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: agm014401554).

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 agm014401554
data_agm014401554
_cell_length_a     3.76378
_cell_length_b     8.55762
_cell_length_c     14.16650
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       456.28818
_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 0.75000 0.33834 0.51397 1.00000
  Sc2 Sc 0.25000 0.78955 0.22601 1.00000
  Sc3 Sc 0.25000 0.54386 0.88364 1.00000
  Sc4 Sc 0.25000 0.04386 0.61636 1.00000
  Sc5 Sc 0.25000 0.66166 0.48603 1.00000
  Sc6 Sc 0.75000 0.95614 0.38364 1.00000
  Sc7 Sc 0.75000 0.83834 0.98603 1.00000
  Sc8 Sc 0.25000 0.28955 0.27399 1.00000
  Sc9 Sc 0.75000 0.71045 0.72601 1.00000
  Sc10 Sc 0.75000 0.21045 0.77399 1.00000
  Sc11 Sc 0.25000 0.16166 0.01397 1.00000
  Sc12 Sc 0.75000 0.45614 0.11636 1.00000
  Tl1 Tl 0.25000 0.93930 0.82868 1.00000
  Tl2 Tl 0.75000 0.06070 0.17132 1.00000
  Tl3 Tl 0.25000 0.43930 0.67132 1.00000
  Tl4 Tl 0.75000 0.56070 0.32868 1.00000
  Se1 Se 0.75000 0.34167 0.94051 1.00000
  Se2 Se 0.75000 0.84167 0.55949 1.00000
  Se3 Se 0.25000 0.15833 0.44051 1.00000
  Se4 Se 0.25000 0.65833 0.05949 1.00000
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