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Er4MgTl2

Alexandria ALEX

Alex-ID: agm005993221 · Space group: R-3m (#166)

Basic Information

Formula
Er4MgTl2
Alex-ID
agm005993221
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
197.99
ų
Cell a
5.2270
Å
Cell b
5.2270
Å
Cell c
8.8954
Å
α angle
72.91
°
β angle
72.91
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4MgTl2
Er
4.00 · 57.1%
Mg
1.00 · 14.3%
Tl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1036
eV/atom
Formation energy
-0.1437
eV/atom
Corrected total energy
-25.5845
eV
Raw total energy
-25.5845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
5.3984
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB2C4_1633_spg166

Decomposition

Er5MgTl3 Er2Mg

Computed at

2023-10-13 19:29:20

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: agm005993221).

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 agm005993221
data_agm005993221
_cell_length_a     5.22695
_cell_length_b     5.22695
_cell_length_c     8.89543
_cell_angle_alpha  72.91441
_cell_angle_beta   72.91440
_cell_angle_gamma  59.99999
_cell_volume       197.99045
_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 0.86949 0.86949 0.39152 1.00000
  Er2 Er 0.13051 0.13051 0.60848 1.00000
  Er3 Er 0.61564 0.61564 0.15307 1.00000
  Er4 Er 0.38436 0.38436 0.84693 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.74520 0.74520 0.76439 1.00000
  Tl2 Tl 0.25480 0.25480 0.23561 1.00000
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