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Y6Er12Tm

Alexandria ALEX

Alex-ID: agm003684019 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Y6Er12Tm
Alex-ID
agm003684019
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
609.88
ų
Cell a
8.4882
Å
Cell b
8.4882
Å
Cell c
8.4882
Å
α angle
92.43
°
β angle
92.43
°
γ angle
92.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Er12Tm
Y
6.00 · 31.6%
Er
12.00 · 63.2%
Tm
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1891
eV/atom
Formation energy
0.1823
eV/atom
Corrected total energy
-94.5407
eV
Raw total energy
-94.5407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.8307
Total magnetisation
-0.0027
μB

Additional Information

Prototype ID

AB6C12_24_spg148

Decomposition

YEr5 Er5Tm Y5Er

Computed at

2022-04-13 09:07:30.014448

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: agm003684019).

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 agm003684019
data_agm003684019
_cell_length_a     8.48825
_cell_length_b     8.48825
_cell_length_c     8.48825
_cell_angle_alpha  92.43284
_cell_angle_beta   92.43284
_cell_angle_gamma  92.43284
_cell_volume       609.87868
_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
  Y1 Y 0.72456 0.87561 0.25990 1.00000
  Y2 Y 0.74010 0.27544 0.12439 1.00000
  Y3 Y 0.12439 0.74010 0.27544 1.00000
  Y4 Y 0.27544 0.12439 0.74010 1.00000
  Y5 Y 0.25990 0.72456 0.87561 1.00000
  Y6 Y 0.87561 0.25990 0.72456 1.00000
  Er1 Er 0.78946 0.52749 0.46824 1.00000
  Er2 Er 0.46824 0.78946 0.52749 1.00000
  Er3 Er 0.52749 0.46824 0.78946 1.00000
  Er4 Er 0.21054 0.47251 0.53176 1.00000
  Er5 Er 0.53176 0.21054 0.47251 1.00000
  Er6 Er 0.47251 0.53176 0.21054 1.00000
  Er7 Er 0.06311 0.14232 0.37557 1.00000
  Er8 Er 0.85768 0.62443 0.93689 1.00000
  Er9 Er 0.62443 0.93689 0.85768 1.00000
  Er10 Er 0.93689 0.85768 0.62443 1.00000
  Er11 Er 0.14232 0.37557 0.06311 1.00000
  Er12 Er 0.37557 0.06311 0.14232 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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