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Y3Er8Tm

Alexandria ALEX

Alex-ID: agm017187058 · Space group: Pm (#6)

Basic Information

Formula
Y3Er8Tm
Alex-ID
agm017187058
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
371.65
ų
Cell a
8.7303
Å
Cell b
3.5564
Å
Cell c
12.3159
Å
α angle
90.00
°
β angle
103.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Er8Tm
Y
3.00 · 25.0%
Er
8.00 · 66.7%
Tm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
0.0034
eV/atom
Corrected total energy
-60.3226
eV
Raw total energy
-60.3226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
17.0006
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB3C8_861_spg6

Decomposition

YEr5 Er5Tm Y5Er

Computed at

2025-02-03 09:35:33

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: agm017187058).

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 agm017187058
data_agm017187058
_cell_length_a     8.73026
_cell_length_b     3.55638
_cell_length_c     12.31592
_cell_angle_alpha  90.00000
_cell_angle_beta   103.61158
_cell_angle_gamma  90.00000
_cell_volume       371.64684
_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 0.08860 0.00000 0.09901 1.00000
  Y2 Y 0.41927 0.00000 0.81956 1.00000
  Y3 Y 0.08536 0.50000 0.84627 1.00000
  Er1 Er 0.42148 0.50000 0.07141 1.00000
  Er2 Er 0.41950 0.00000 0.32055 1.00000
  Er3 Er 0.08666 0.50000 0.34849 1.00000
  Er4 Er 0.08616 0.00000 0.59587 1.00000
  Er5 Er 0.75265 0.50000 0.45831 1.00000
  Er6 Er 0.75016 0.00000 0.70689 1.00000
  Er7 Er 0.75300 0.50000 0.95946 1.00000
  Er8 Er 0.41779 0.50000 0.56803 1.00000
  Tm1 Tm 0.75312 0.00000 0.20958 1.00000
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