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Sc6TlPd2

Alexandria ALEX

Alex-ID: agm005806601 · Space group: Immm (#71)

Basic Information

Formula
Sc6TlPd2
Alex-ID
agm005806601
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
397.01
ų
Cell a
8.0290
Å
Cell b
8.0290
Å
Cell c
8.0290
Å
α angle
105.59
°
β angle
110.73
°
γ angle
112.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6TlPd2
Sc
12.00 · 66.7%
Tl
2.00 · 11.1%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-0.4886
eV/atom
Corrected total energy
-110.2770
eV
Raw total energy
-110.2770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
18.5952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Sc2Pd Sc2Tl

Computed at

2023-07-09 11:11:34.827544

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: agm005806601).

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 agm005806601
data_agm005806601
_cell_length_a     8.02902
_cell_length_b     8.02902
_cell_length_c     8.02902
_cell_angle_alpha  105.58626
_cell_angle_beta   110.73146
_cell_angle_gamma  112.16794
_cell_volume       397.01421
_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 0.52192 0.70951 0.81242 1.00000
  Sc2 Sc 0.47808 0.29049 0.18758 1.00000
  Sc3 Sc 0.10291 0.29049 0.81242 1.00000
  Sc4 Sc 0.89709 0.70951 0.18758 1.00000
  Sc5 Sc 0.79353 0.76186 0.55539 1.00000
  Sc6 Sc 0.20647 0.23814 0.44461 1.00000
  Sc7 Sc 0.20647 0.76186 0.96833 1.00000
  Sc8 Sc 0.79353 0.23814 0.03167 1.00000
  Sc9 Sc 0.70866 0.38188 0.67321 1.00000
  Sc10 Sc 0.29134 0.61812 0.32679 1.00000
  Sc11 Sc 0.29134 0.96455 0.67321 1.00000
  Sc12 Sc 0.70866 0.03545 0.32679 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.36092 0.86092 1.00000
  Pd2 Pd 0.50000 0.63908 0.13908 1.00000
  Pd3 Pd 0.65349 0.00000 0.65349 1.00000
  Pd4 Pd 0.34651 1.00000 0.34651 1.00000
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