Sc5(Tl2Co)2

Alexandria ALEX

Alex-ID: agm005673417 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Sc5(Tl2Co)2

Alex-ID

agm005673417

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

448.66

Å³

Cell a

3.3925

Cell b

7.6258

Cell c

17.3426

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sc5(Tl2Co)2

10.00 · 45.5%

8.00 · 36.4%

4.00 · 18.2%

Energy & Stability

Energy above hull

0.0013

eV/atom

Formation energy

-0.3024

eV/atom

Corrected total energy

-117.3939

Raw total energy

-117.3939

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

14.2029

Total magnetisation

0.0002

μB

Additional Information

Prototype ID

A2B4C5_764_spg55

Decomposition

Sc11Tl9Co4 ScCo2

Computed at

2023-06-22 14:15:05.807707

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: agm005673417).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005673417
data_agm005673417
_cell_length_a     3.39250
_cell_length_b     7.62575
_cell_length_c     17.34261
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       448.65912
_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 0.00000 0.50000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.00000 0.24558 0.22042 1.00000
  Sc4 Sc 0.00000 0.75442 0.77958 1.00000
  Sc5 Sc 0.00000 0.74558 0.27958 1.00000
  Sc6 Sc 0.00000 0.25442 0.72042 1.00000
  Sc7 Sc 0.00000 0.38018 0.40694 1.00000
  Sc8 Sc 0.00000 0.61982 0.59306 1.00000
  Sc9 Sc 0.00000 0.88018 0.09306 1.00000
  Sc10 Sc 0.00000 0.11982 0.90694 1.00000
  Tl1 Tl 0.50000 0.30110 0.56442 1.00000
  Tl2 Tl 0.50000 0.69890 0.43558 1.00000
  Tl3 Tl 0.50000 0.80110 0.93558 1.00000
  Tl4 Tl 0.50000 0.19890 0.06442 1.00000
  Tl5 Tl 0.50000 0.42774 0.84782 1.00000
  Tl6 Tl 0.50000 0.57226 0.15218 1.00000
  Tl7 Tl 0.50000 0.92774 0.65218 1.00000
  Tl8 Tl 0.50000 0.07226 0.34782 1.00000
  Co1 Co 0.50000 0.46585 0.30551 1.00000
  Co2 Co 0.50000 0.53415 0.69449 1.00000
  Co3 Co 0.50000 0.96585 0.19449 1.00000
  Co4 Co 0.50000 0.03415 0.80551 1.00000

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