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Er5Sc5Tl2

Alexandria ALEX

Alex-ID: agm003374443 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Er5Sc5Tl2
Alex-ID
agm003374443
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
326.77
ų
Cell a
5.2046
Å
Cell b
5.1998
Å
Cell c
14.2686
Å
α angle
100.53
°
β angle
90.00
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Sc5Tl2
Er
5.00 · 41.7%
Sc
5.00 · 41.7%
Tl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1298
eV/atom
Formation energy
-0.0083
eV/atom
Corrected total energy
-59.3039
eV
Raw total energy
-59.3039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
22.3020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_60_spg166

Decomposition

Er3Sc2Tl3 Er Sc

Computed at

2022-02-09 14:49:31.204427

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: agm003374443).

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 agm003374443
data_agm003374443
_cell_length_a     5.20462
_cell_length_b     5.19978
_cell_length_c     14.26861
_cell_angle_alpha  100.53431
_cell_angle_beta   90.00000
_cell_angle_gamma  120.03079
_cell_volume       326.77239
_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 0.68875 0.37750 0.06680 1.00000
  Er3 Er 0.77507 0.55015 0.32743 1.00000
  Er4 Er 0.22493 0.44985 0.67257 1.00000
  Er5 Er 0.31125 0.62250 0.93320 1.00000
  Sc1 Sc 0.14635 0.29271 0.44027 1.00000
  Sc2 Sc 0.60757 0.21513 0.82038 1.00000
  Sc3 Sc 0.39243 0.78487 0.17962 1.00000
  Sc4 Sc 0.85365 0.70729 0.55973 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.92785 0.85569 0.78064 1.00000
  Tl2 Tl 0.07215 0.14431 0.21936 1.00000
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