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HEAS Data Platform · Materials Science Database

Y5Er2Tm5

Alexandria ALEX

Alex-ID: agm003373639 · Space group: C2/m (#12)

Basic Information

Formula
Y5Er2Tm5
Alex-ID
agm003373639
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.88
ų
Cell a
4.9790
Å
Cell b
7.8841
Å
Cell c
11.1591
Å
α angle
115.07
°
β angle
90.00
°
γ angle
108.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Er2Tm5
Y
5.00 · 41.7%
Er
2.00 · 16.7%
Tm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0362
eV/atom
Formation energy
0.0275
eV/atom
Corrected total energy
-63.4685
eV
Raw total energy
-63.4685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
16.6387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

ErTm5 Y5Er

Computed at

2022-02-08 22:34:01.697113

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: agm003373639).

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 agm003373639
data_agm003373639
_cell_length_a     4.97900
_cell_length_b     7.88408
_cell_length_c     11.15909
_cell_angle_alpha  115.07411
_cell_angle_beta   90.00000
_cell_angle_gamma  108.40686
_cell_volume       371.87558
_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 0.16505 0.33009 0.49909 1.00000
  Y2 Y 0.75012 0.50024 0.75138 1.00000
  Y3 Y 0.24988 0.49976 0.24862 1.00000
  Y4 Y 0.83495 0.66991 0.50091 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.08331 0.16661 0.75157 1.00000
  Er2 Er 0.91670 0.83339 0.24843 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.66737 0.33473 0.00031 1.00000
  Tm3 Tm 0.58208 0.16417 0.24950 1.00000
  Tm4 Tm 0.41792 0.83583 0.75050 1.00000
  Tm5 Tm 0.33263 0.66527 0.99969 1.00000
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