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Y12Er6Tm

Alexandria ALEX

Alex-ID: agm006111127 · Space group: R-3 (#148)

Basic Information

Formula
Y12Er6Tm
Alex-ID
agm006111127
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
634.30
ų
Cell a
9.1054
Å
Cell b
9.1054
Å
Cell c
9.1054
Å
α angle
106.67
°
β angle
106.67
°
γ angle
106.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y12Er6Tm
Y
12.00 · 63.2%
Er
6.00 · 31.6%
Tm
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2685
eV/atom
Formation energy
0.2616
eV/atom
Corrected total energy
-104.4348
eV
Raw total energy
-104.4348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.4338
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB6C12_35_spg148

Decomposition

Er2Tm Er5Tm Y5Er

Computed at

2023-08-30 02:24:38.970630

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: agm006111127).

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 agm006111127
data_agm006111127
_cell_length_a     9.10537
_cell_length_b     9.10537
_cell_length_c     9.10537
_cell_angle_alpha  106.66820
_cell_angle_beta   106.66819
_cell_angle_gamma  106.66819
_cell_volume       634.29685
_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 0.48396 0.19048 0.57904 1.00000
  Y2 Y 0.19048 0.57904 0.48396 1.00000
  Y3 Y 0.57904 0.48396 0.19048 1.00000
  Y4 Y 0.51604 0.80952 0.42096 1.00000
  Y5 Y 0.80952 0.42096 0.51604 1.00000
  Y6 Y 0.42096 0.51604 0.80952 1.00000
  Y7 Y 0.28160 0.13434 0.82508 1.00000
  Y8 Y 0.17492 0.71840 0.86566 1.00000
  Y9 Y 0.86566 0.17492 0.71840 1.00000
  Y10 Y 0.71840 0.86566 0.17492 1.00000
  Y11 Y 0.82508 0.28160 0.13434 1.00000
  Y12 Y 0.13434 0.82508 0.28160 1.00000
  Er1 Er 0.07816 0.18548 0.45087 1.00000
  Er2 Er 0.81452 0.54913 0.92184 1.00000
  Er3 Er 0.54913 0.92184 0.81452 1.00000
  Er4 Er 0.92184 0.81452 0.54913 1.00000
  Er5 Er 0.18548 0.45087 0.07816 1.00000
  Er6 Er 0.45087 0.07816 0.18548 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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