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HEAS Data Platform · Materials Science Database

Y5Er4Tm3

Alexandria ALEX

Alex-ID: agm003382467 · Space group: C2/m (#12)

Basic Information

Formula
Y5Er4Tm3
Alex-ID
agm003382467
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.39
ų
Cell a
5.8110
Å
Cell b
8.5441
Å
Cell c
9.5453
Å
α angle
106.33
°
β angle
72.28
°
γ angle
70.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Er4Tm3
Y
5.00 · 41.7%
Er
4.00 · 33.3%
Tm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.2549
eV/atom
Formation energy
0.2469
eV/atom
Corrected total energy
-61.0185
eV
Raw total energy
-61.0185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
20.4296
Total magnetisation
0.6360
μB

Additional Information

Prototype ID

A3B4C5_46_spg12

Decomposition

Er2Tm ErTm2 Y5Er

Computed at

2022-02-12 10:19:01.596883

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: agm003382467).

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 agm003382467
data_agm003382467
_cell_length_a     5.81097
_cell_length_b     8.54410
_cell_length_c     9.54528
_cell_angle_alpha  106.33096
_cell_angle_beta   72.27854
_cell_angle_gamma  70.11961
_cell_volume       383.38563
_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 0.62934 0.94570 0.79562 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.21138 0.46192 0.11532 1.00000
  Y4 Y 0.78862 0.53808 0.88468 1.00000
  Y5 Y 0.37066 0.05430 0.20438 1.00000
  Er1 Er 0.85919 0.22114 0.06048 1.00000
  Er2 Er 0.16302 0.05223 0.62173 1.00000
  Er3 Er 0.83698 0.94777 0.37827 1.00000
  Er4 Er 0.14081 0.77886 0.93952 1.00000
  Tm1 Tm 0.52098 0.68823 0.26982 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Tm3 Tm 0.47902 0.31177 0.73018 1.00000
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