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Er6Mn2Tl

Alexandria ALEX

Alex-ID: agm005704522 · Space group: Immm (#71)

Basic Information

Formula
Er6Mn2Tl
Alex-ID
agm005704522
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
450.72
ų
Cell a
8.3685
Å
Cell b
8.3685
Å
Cell c
8.3685
Å
α angle
107.50
°
β angle
109.96
°
γ angle
110.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Mn2Tl
Er
12.00 · 66.7%
Mn
4.00 · 22.2%
Tl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-0.0718
eV/atom
Corrected total energy
-97.4582
eV
Raw total energy
-97.4582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
17.7681
Total magnetisation
4.2642
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Er9Tl4 Er2Mn17 Er

Computed at

2023-07-08 18:21:03.418933

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: agm005704522).

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 agm005704522
data_agm005704522
_cell_length_a     8.36853
_cell_length_b     8.36854
_cell_length_c     8.36854
_cell_angle_alpha  107.49710
_cell_angle_beta   109.95734
_cell_angle_gamma  110.97878
_cell_volume       450.71847
_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 0.47829 0.28746 0.19083 1.00000
  Er2 Er 0.52171 0.71254 0.80917 1.00000
  Er3 Er 0.90338 0.71254 0.19083 1.00000
  Er4 Er 0.09662 0.28746 0.80917 1.00000
  Er5 Er 0.21891 0.76901 0.98792 1.00000
  Er6 Er 0.78109 0.23099 0.01208 1.00000
  Er7 Er 0.78109 0.76901 0.55010 1.00000
  Er8 Er 0.21891 0.23099 0.44990 1.00000
  Er9 Er 0.29346 0.98085 0.68739 1.00000
  Er10 Er 0.70654 0.01915 0.31261 1.00000
  Er11 Er 0.70654 0.39393 0.68739 1.00000
  Er12 Er 0.29346 0.60607 0.31261 1.00000
  Mn1 Mn 0.50000 0.39414 0.89414 1.00000
  Mn2 Mn 0.50000 0.60586 0.10586 1.00000
  Mn3 Mn 0.38722 1.00000 0.38722 1.00000
  Mn4 Mn 0.61278 0.00000 0.61278 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
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