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Sc4Tl5Cd2

Alexandria ALEX

Alex-ID: agm005674913 · Space group: C2/m (#12)

Basic Information

Formula
Sc4Tl5Cd2
Alex-ID
agm005674913
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.57
ų
Cell a
4.6481
Å
Cell b
10.1339
Å
Cell c
6.1513
Å
α angle
80.07
°
β angle
112.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Tl5Cd2
Sc
4.00 · 36.4%
Tl
5.00 · 45.5%
Cd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-0.1443
eV/atom
Corrected total energy
-40.5925
eV
Raw total energy
-40.5925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_402_spg12

Decomposition

Sc3Tl2Cd ScCd3 Tl

Computed at

2023-06-22 13:04:05.772541

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: agm005674913).

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 agm005674913
data_agm005674913
_cell_length_a     4.64807
_cell_length_b     10.13386
_cell_length_c     6.15129
_cell_angle_alpha  80.07012
_cell_angle_beta   112.19822
_cell_angle_gamma  89.99996
_cell_volume       263.57432
_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 0.32458 0.27601 0.64916 1.00000
  Sc2 Sc 0.95349 0.81494 0.90699 1.00000
  Sc3 Sc 0.67542 0.72399 0.35084 1.00000
  Sc4 Sc 0.04651 0.18506 0.09301 1.00000
  Tl1 Tl 0.86236 0.45980 0.72472 1.00000
  Tl2 Tl 0.13764 0.54020 0.27528 1.00000
  Tl3 Tl 0.77369 0.09878 0.54738 1.00000
  Tl4 Tl 0.50000 0.00000 0.00000 1.00000
  Tl5 Tl 0.22631 0.90122 0.45262 1.00000
  Cd1 Cd 0.58956 0.36264 0.17912 1.00000
  Cd2 Cd 0.41044 0.63736 0.82088 1.00000
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