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Sc8Tl4Ir

Alexandria ALEX

Alex-ID: agm097570490 · Space group: Pm (#6)

Basic Information

Formula
Sc8Tl4Ir
Alex-ID
agm097570490
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
309.50
ų
Cell a
4.6328
Å
Cell b
8.1826
Å
Cell c
9.1722
Å
α angle
62.89
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8Tl4Ir
Sc
8.00 · 61.5%
Tl
4.00 · 30.8%
Ir
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1263
eV/atom
Formation energy
-0.2725
eV/atom
Corrected total energy
-72.5209
eV
Raw total energy
-72.5209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5996
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C8_640_spg1

Decomposition

Sc2Tl Sc11Ir4 Sc5Tl4

Computed at

2025-06-18 11:38:19

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: agm097570490).

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 agm097570490
data_agm097570490
_cell_length_a     4.63279
_cell_length_b     8.18257
_cell_length_c     9.17217
_cell_angle_alpha  62.89181
_cell_angle_beta   89.99366
_cell_angle_gamma  89.99937
_cell_volume       309.50385
_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 0.80765 0.06446 0.20770 1.00000
  Sc2 Sc 0.80778 0.70204 0.18445 1.00000
  Sc3 Sc 0.80744 0.82269 0.63329 1.00000
  Sc4 Sc 0.80728 0.26054 0.48007 1.00000
  Sc5 Sc 0.30791 0.66580 0.43254 1.00000
  Sc6 Sc 0.30758 0.41424 0.20888 1.00000
  Sc7 Sc 0.30784 0.29370 0.89579 1.00000
  Sc8 Sc 0.30767 0.80846 0.88561 1.00000
  Tl1 Tl 0.80781 0.05359 0.85439 1.00000
  Tl2 Tl 0.80767 0.49447 0.98513 1.00000
  Tl3 Tl 0.80812 0.46871 0.65583 1.00000
  Tl4 Tl 0.30745 0.03058 0.45892 1.00000
  Ir1 Ir 0.30781 0.92073 0.11741 1.00000
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