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Er4Mg2AlTl

Alexandria ALEX

Alex-ID: agm034772446 · Space group: R-3m (#166)

Basic Information

Formula
Er4Mg2AlTl
Alex-ID
agm034772446
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
201.61
ų
Cell a
9.0608
Å
Cell b
9.0608
Å
Cell c
9.0608
Å
α angle
33.48
°
β angle
33.48
°
γ angle
33.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Mg2AlTl
Er
4.00 · 50.0%
Mg
2.00 · 25.0%
Al
1.00 · 12.5%
Tl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.2398
eV/atom
Corrected total energy
-29.4710
eV
Raw total energy
-29.4710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_898_spg12

Decomposition

Er5MgTl3 Er2Mg Er2MgAl ErMgTl

Computed at

2025-02-27 11:19:00

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: agm034772446).

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 agm034772446
data_agm034772446
_cell_length_a     9.06080
_cell_length_b     9.06080
_cell_length_c     9.06080
_cell_angle_alpha  33.47985
_cell_angle_beta   33.47985
_cell_angle_gamma  33.47985
_cell_volume       201.60647
_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 0.62803 0.62803 0.62803 1.00000
  Er2 Er 0.12187 0.12187 0.12187 1.00000
  Er3 Er 0.87813 0.87813 0.87813 1.00000
  Er4 Er 0.37197 0.37197 0.37197 1.00000
  Mg1 Mg 0.25021 0.25021 0.25021 1.00000
  Mg2 Mg 0.74979 0.74979 0.74979 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
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