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Er12Tm6Mg

Alexandria ALEX

Alex-ID: agm006115012 · Space group: R-3 (#148)

Basic Information

Formula
Er12Tm6Mg
Alex-ID
agm006115012
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
570.06
ų
Cell a
9.2302
Å
Cell b
9.2308
Å
Cell c
9.2307
Å
α angle
110.94
°
β angle
110.94
°
γ angle
110.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er12Tm6Mg
Er
12.00 · 63.2%
Tm
6.00 · 31.6%
Mg
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
0.0264
eV/atom
Corrected total energy
-82.6761
eV
Raw total energy
-82.6761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
27.3179
Total magnetisation
-0.0074
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

Er2Tm ErTm2 Er2Mg

Computed at

2023-08-26 01:34:03.789264

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: agm006115012).

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 agm006115012
data_agm006115012
_cell_length_a     9.23023
_cell_length_b     9.23081
_cell_length_c     9.23067
_cell_angle_alpha  110.94307
_cell_angle_beta   110.94458
_cell_angle_gamma  110.94108
_cell_volume       570.06297
_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 0.31669 0.21193 0.47436 1.00000
  Er2 Er 0.21192 0.47434 0.31669 1.00000
  Er3 Er 0.47432 0.31662 0.21187 1.00000
  Er4 Er 0.68331 0.78807 0.52564 1.00000
  Er5 Er 0.78808 0.52566 0.68331 1.00000
  Er6 Er 0.52568 0.68338 0.78813 1.00000
  Er7 Er 0.15750 0.10396 0.73473 1.00000
  Er8 Er 0.26520 0.84246 0.89606 1.00000
  Er9 Er 0.89605 0.26531 0.84240 1.00000
  Er10 Er 0.84250 0.89604 0.26527 1.00000
  Er11 Er 0.73480 0.15754 0.10394 1.00000
  Er12 Er 0.10395 0.73469 0.15760 1.00000
  Tm1 Tm 0.05153 0.36830 0.58027 1.00000
  Tm2 Tm 0.63169 0.41970 0.94843 1.00000
  Tm3 Tm 0.41969 0.94851 0.63172 1.00000
  Tm4 Tm 0.94847 0.63170 0.41973 1.00000
  Tm5 Tm 0.36831 0.58030 0.05157 1.00000
  Tm6 Tm 0.58031 0.05149 0.36828 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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