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Sc4TlFe

Alexandria ALEX

Alex-ID: agm005809092 · Space group: C2/c (#15)

Basic Information

Formula
Sc4TlFe
Alex-ID
agm005809092
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
268.04
ų
Cell a
5.6072
Å
Cell b
7.3335
Å
Cell c
7.3335
Å
α angle
111.66
°
β angle
99.44
°
γ angle
99.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4TlFe
Sc
8.00 · 66.7%
Tl
2.00 · 16.7%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
-0.2105
eV/atom
Corrected total energy
-74.8366
eV
Raw total energy
-74.8366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
12.5495
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

Sc2Tl Sc12Tl2Fe3 ScFe2

Computed at

2023-07-31 06:03:50.384737

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: agm005809092).

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 agm005809092
data_agm005809092
_cell_length_a     5.60717
_cell_length_b     7.33353
_cell_length_c     7.33353
_cell_angle_alpha  111.65935
_cell_angle_beta   99.44375
_cell_angle_gamma  99.44371
_cell_volume       268.03944
_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 0.88300 0.65288 0.80424 1.00000
  Sc2 Sc 0.04847 0.94636 0.26804 1.00000
  Sc3 Sc 0.61700 0.19576 0.34712 1.00000
  Sc4 Sc 0.45153 0.73196 0.05364 1.00000
  Sc5 Sc 0.54847 0.26804 0.94636 1.00000
  Sc6 Sc 0.38300 0.80424 0.65288 1.00000
  Sc7 Sc 0.95153 0.05364 0.73196 1.00000
  Sc8 Sc 0.11700 0.34712 0.19576 1.00000
  Tl1 Tl 0.75000 0.63029 0.36971 1.00000
  Tl2 Tl 0.25000 0.36971 0.63029 1.00000
  Fe1 Fe 0.25000 0.99883 0.00117 1.00000
  Fe2 Fe 0.75000 0.00117 0.99883 1.00000
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