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Er6Tm12Sc

Alexandria ALEX

Alex-ID: agm006114888 · Space group: R-3m (#166)

Basic Information

Formula
Er6Tm12Sc
Alex-ID
agm006114888
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
594.01
ų
Cell a
8.5076
Å
Cell b
8.5076
Å
Cell c
8.5076
Å
α angle
98.35
°
β angle
98.35
°
γ angle
98.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Tm12Sc
Er
6.00 · 31.6%
Tm
12.00 · 63.2%
Sc
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2346
eV/atom
Formation energy
0.2248
eV/atom
Corrected total energy
-83.0963
eV
Raw total energy
-83.0963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.2161
Total magnetisation
-0.0166
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

ErTm2 Sc

Computed at

2023-09-04 04:22:17.072419

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: agm006114888).

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 agm006114888
data_agm006114888
_cell_length_a     8.50760
_cell_length_b     8.50760
_cell_length_c     8.50760
_cell_angle_alpha  98.35314
_cell_angle_beta   98.35314
_cell_angle_gamma  98.35315
_cell_volume       594.00835
_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 0.90247 0.33786 0.90247 1.00000
  Er2 Er 0.90247 0.90247 0.33786 1.00000
  Er3 Er 0.33786 0.90247 0.90247 1.00000
  Er4 Er 0.09753 0.09753 0.66214 1.00000
  Er5 Er 0.09753 0.66214 0.09753 1.00000
  Er6 Er 0.66214 0.09753 0.09753 1.00000
  Tm1 Tm 0.75699 0.24301 0.50000 1.00000
  Tm2 Tm 0.35366 0.08304 0.35366 1.00000
  Tm3 Tm 0.35366 0.35366 0.08304 1.00000
  Tm4 Tm 0.91696 0.64634 0.64634 1.00000
  Tm5 Tm 0.64634 0.64634 0.91696 1.00000
  Tm6 Tm 0.64634 0.91696 0.64634 1.00000
  Tm7 Tm 0.50000 0.75699 0.24301 1.00000
  Tm8 Tm 0.24301 0.50000 0.75699 1.00000
  Tm9 Tm 0.24301 0.75699 0.50000 1.00000
  Tm10 Tm 0.50000 0.24301 0.75699 1.00000
  Tm11 Tm 0.75699 0.50000 0.24301 1.00000
  Tm12 Tm 0.08304 0.35366 0.35366 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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