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HEAS Data Platform · Materials Science Database

Er5Sc2Tl5

Alexandria ALEX

Alex-ID: agm003374442 · Space group: C2/m (#12)

Basic Information

Formula
Er5Sc2Tl5
Alex-ID
agm003374442
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.88
ų
Cell a
4.9741
Å
Cell b
6.4525
Å
Cell c
11.8913
Å
α angle
110.08
°
β angle
90.00
°
γ angle
112.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Sc2Tl5
Er
5.00 · 41.7%
Sc
2.00 · 16.7%
Tl
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1289
eV/atom
Formation energy
-0.1873
eV/atom
Corrected total energy
-49.5560
eV
Raw total energy
-49.5559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
11.4021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_47_spg12

Decomposition

Er5Tl4 Er2Sc3Tl4 Er3Sc2Tl3

Computed at

2022-02-08 22:14:51.079767

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: agm003374442).

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 agm003374442
data_agm003374442
_cell_length_a     4.97407
_cell_length_b     6.45252
_cell_length_c     11.89126
_cell_angle_alpha  110.07809
_cell_angle_beta   90.00000
_cell_angle_gamma  112.67081
_cell_volume       326.88392
_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
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.65132 0.30264 0.99978 1.00000
  Er3 Er 0.64145 0.28289 0.27882 1.00000
  Er4 Er 0.35855 0.71711 0.72118 1.00000
  Er5 Er 0.34868 0.69736 0.00022 1.00000
  Sc1 Sc 0.07551 0.15101 0.76430 1.00000
  Sc2 Sc 0.92449 0.84899 0.23570 1.00000
  Tl1 Tl 0.15199 0.30398 0.46252 1.00000
  Tl2 Tl 0.71996 0.43992 0.77405 1.00000
  Tl3 Tl 0.28004 0.56008 0.22595 1.00000
  Tl4 Tl 0.84801 0.69602 0.53748 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
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