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Y4ErTm4

Alexandria ALEX

Alex-ID: agm026574166 · Space group: C2/m (#12)

Basic Information

Formula
Y4ErTm4
Alex-ID
agm026574166
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.93
ų
Cell a
9.4372
Å
Cell b
9.4372
Å
Cell c
9.4314
Å
α angle
64.55
°
β angle
115.45
°
γ angle
158.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4ErTm4
Y
4.00 · 44.4%
Er
1.00 · 11.1%
Tm
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
0.0033
eV/atom
Corrected total energy
-48.2715
eV
Raw total energy
-48.2715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1421
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C4_435_spg12

Decomposition

ErTm5 Y5Tm Y5Er

Computed at

2025-01-25 09:34:01

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: agm026574166).

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 agm026574166
data_agm026574166
_cell_length_a     9.43721
_cell_length_b     9.43721
_cell_length_c     9.43135
_cell_angle_alpha  64.55144
_cell_angle_beta   115.44856
_cell_angle_gamma  158.24590
_cell_volume       279.92757
_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 0.81428 0.18572 0.66780 1.00000
  Y2 Y 0.18572 0.81428 0.33220 1.00000
  Y3 Y 0.51884 0.48116 0.33489 1.00000
  Y4 Y 0.48116 0.51884 0.66511 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.33298 0.66702 0.00201 1.00000
  Tm2 Tm 0.66702 0.33298 0.99799 1.00000
  Tm3 Tm 0.85142 0.14858 0.33185 1.00000
  Tm4 Tm 0.14858 0.85142 0.66815 1.00000
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