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Y5Er5Tm

Alexandria ALEX

Alex-ID: agm003672960 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Y5Er5Tm
Alex-ID
agm003672960
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
355.54
ų
Cell a
5.8943
Å
Cell b
9.8357
Å
Cell c
6.9061
Å
α angle
110.41
°
β angle
90.00
°
γ angle
107.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Er5Tm
Y
5.00 · 45.5%
Er
5.00 · 45.5%
Tm
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2951
eV/atom
Formation energy
0.2879
eV/atom
Corrected total energy
-56.4338
eV
Raw total energy
-56.4338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
17.5037
Total magnetisation
1.1816
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Er2Tm Er5Tm Y5Er

Computed at

2022-04-09 19:01:36.545431

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: agm003672960).

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 agm003672960
data_agm003672960
_cell_length_a     5.89435
_cell_length_b     9.83568
_cell_length_c     6.90606
_cell_angle_alpha  110.41202
_cell_angle_beta   90.00000
_cell_angle_gamma  107.43605
_cell_volume       355.54256
_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 0.82184 0.64367 0.06763 1.00000
  Y2 Y 0.82171 0.64342 0.57588 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Y4 Y 0.17829 0.35658 0.42412 1.00000
  Y5 Y 0.17816 0.35633 0.93237 1.00000
  Er1 Er 0.66832 0.33664 0.16899 1.00000
  Er2 Er 0.62258 0.24516 0.62344 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.37742 0.75484 0.37656 1.00000
  Er5 Er 0.33168 0.66336 0.83101 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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