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HEAS Data Platform · Materials Science Database

Er8AlTl3

Alexandria ALEX

Alex-ID: agm016900976 · Space group: Pm (#6)

Basic Information

Formula
Er8AlTl3
Alex-ID
agm016900976
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
330.21
ų
Cell a
6.7034
Å
Cell b
5.0422
Å
Cell c
9.7697
Å
α angle
90.00
°
β angle
89.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8AlTl3
Er
8.00 · 66.7%
Al
1.00 · 8.3%
Tl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-0.2654
eV/atom
Corrected total energy
-50.5323
eV
Raw total energy
-50.5323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
10.9349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_39_spg115

Decomposition

Er9Tl4 Er2Al Er5Tl3

Computed at

2025-02-04 06:58:29

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: agm016900976).

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 agm016900976
data_agm016900976
_cell_length_a     6.70342
_cell_length_b     5.04221
_cell_length_c     9.76967
_cell_angle_alpha  90.00000
_cell_angle_beta   89.65657
_cell_angle_gamma  90.00000
_cell_volume       330.20957
_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 0.82429 0.00000 0.92959 1.00000
  Er2 Er 0.03592 0.50000 0.70536 1.00000
  Er3 Er 0.54616 0.50000 0.78447 1.00000
  Er4 Er 0.67812 0.50000 0.44130 1.00000
  Er5 Er 0.32737 0.00000 0.56558 1.00000
  Er6 Er 0.45858 0.00000 0.21060 1.00000
  Er7 Er 0.17342 0.50000 0.06419 1.00000
  Er8 Er 0.95526 0.00000 0.29620 1.00000
  Al1 Al 0.79144 0.00000 0.61303 1.00000
  Tl1 Tl 0.29239 0.00000 0.88703 1.00000
  Tl2 Tl 0.21023 0.50000 0.38538 1.00000
  Tl3 Tl 0.70854 0.50000 0.11385 1.00000
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