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Er6Tl5Pb

Alexandria ALEX

Alex-ID: agm006111604 · Space group: Immm (#71)

Basic Information

Formula
Er6Tl5Pb
Alex-ID
agm006111604
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
323.38
ų
Cell a
5.3570
Å
Cell b
9.2678
Å
Cell c
9.2678
Å
α angle
120.30
°
β angle
106.81
°
γ angle
106.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Tl5Pb
Pb
1.00 · 8.3%
Tl
5.00 · 41.7%
Er
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-0.3167
eV/atom
Corrected total energy
-46.7172
eV
Raw total energy
-46.7172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

ErTl2 ErTl Er5Pb3

Computed at

2023-08-26 09:22:51.585190

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: agm006111604).

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 agm006111604
data_agm006111604
_cell_length_a     5.35697
_cell_length_b     9.26782
_cell_length_c     9.26782
_cell_angle_alpha  120.29796
_cell_angle_beta   106.80572
_cell_angle_gamma  106.80575
_cell_volume       323.38098
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.16923 0.83077 1.00000
  Tl2 Tl 0.00000 0.33398 0.66602 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Tl4 Tl 1.00000 0.66602 0.33398 1.00000
  Tl5 Tl 0.50000 0.83077 0.16923 1.00000
  Er1 Er 0.24997 0.08320 0.41685 1.00000
  Er2 Er 0.75003 0.58315 0.91680 1.00000
  Er3 Er 0.75004 0.25024 0.25024 1.00000
  Er4 Er 0.24996 0.74976 0.74976 1.00000
  Er5 Er 0.24997 0.41685 0.08320 1.00000
  Er6 Er 0.75003 0.91680 0.58315 1.00000
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