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Er12Mg2Tl5

Alexandria ALEX

Alex-ID: agm003371327 · Space group: C2/m (#12)

Basic Information

Formula
Er12Mg2Tl5
Alex-ID
agm003371327
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
551.47
ų
Cell a
10.1766
Å
Cell b
8.3458
Å
Cell c
8.2942
Å
α angle
82.86
°
β angle
90.00
°
γ angle
127.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er12Mg2Tl5
Er
12.00 · 63.2%
Mg
2.00 · 10.5%
Tl
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1569
eV/atom
Formation energy
-0.0697
eV/atom
Corrected total energy
-71.0999
eV
Raw total energy
-71.0999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.0999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_206_spg12

Decomposition

Er5MgTl3 Er2Mg Er5Tl3

Computed at

2022-02-07 05:40:25.910283

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: agm003371327).

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 agm003371327
data_agm003371327
_cell_length_a     10.17658
_cell_length_b     8.34580
_cell_length_c     8.29418
_cell_angle_alpha  82.86283
_cell_angle_beta   90.00000
_cell_angle_gamma  127.56657
_cell_volume       551.46805
_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 0.89981 0.79962 0.14803 1.00000
  Er2 Er 0.03644 0.71727 0.80008 1.00000
  Er3 Er 0.68084 0.71727 0.80008 1.00000
  Er4 Er 0.16272 0.77430 0.38729 1.00000
  Er5 Er 0.61158 0.77430 0.38729 1.00000
  Er6 Er 0.41441 0.82882 0.68772 1.00000
  Er7 Er 0.58559 0.17118 0.31228 1.00000
  Er8 Er 0.83728 0.22570 0.61271 1.00000
  Er9 Er 0.38842 0.22570 0.61271 1.00000
  Er10 Er 0.96356 0.28273 0.19992 1.00000
  Er11 Er 0.31916 0.28273 0.19992 1.00000
  Er12 Er 0.10019 0.20038 0.85197 1.00000
  Mg1 Mg 0.67409 0.00000 0.00000 1.00000
  Mg2 Mg 0.32591 1.00000 1.00000 1.00000
  Tl1 Tl 0.23522 0.47043 0.48171 1.00000
  Tl2 Tl 0.31963 0.63926 0.05243 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.68037 0.36074 0.94757 1.00000
  Tl5 Tl 0.76478 0.52957 0.51829 1.00000
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