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Er10(TlSb)3

Alexandria ALEX

Alex-ID: agm005670525 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Er10(TlSb)3
Alex-ID
agm005670525
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
443.24
ų
Cell a
6.4949
Å
Cell b
8.8770
Å
Cell c
8.8770
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er10(TlSb)3
Er
10.00 · 62.5%
Tl
3.00 · 18.8%
Sb
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6147
eV/atom
Corrected total energy
-74.9292
eV
Raw total energy
-74.9292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Er10(TlSb)3

Computed at

2023-06-19 15:10:35.173478

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: agm005670525).

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 agm005670525
data_agm005670525
_cell_length_a     6.49490
_cell_length_b     8.87703
_cell_length_c     8.87703
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       443.23955
_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 0.24765 0.66667 0.33333 1.00000
  Er2 Er 0.24765 0.33333 0.66667 1.00000
  Er3 Er 0.75235 0.33333 0.66667 1.00000
  Er4 Er 0.75235 0.66667 0.33333 1.00000
  Er5 Er 0.50000 0.00000 0.76318 1.00000
  Er6 Er 0.50000 0.76318 0.00000 1.00000
  Er7 Er 0.50000 0.23682 0.23682 1.00000
  Er8 Er 0.00000 0.00000 0.23630 1.00000
  Er9 Er 0.00000 0.23630 1.00000 1.00000
  Er10 Er 0.00000 0.76370 0.76370 1.00000
  Tl1 Tl 0.00000 0.00000 0.60538 1.00000
  Tl2 Tl 0.00000 0.60538 0.00000 1.00000
  Tl3 Tl 0.00000 0.39462 0.39462 1.00000
  Sb1 Sb 0.50000 0.00000 0.39480 1.00000
  Sb2 Sb 0.50000 0.39480 1.00000 1.00000
  Sb3 Sb 0.50000 0.60520 0.60520 1.00000
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