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HEAS Data Platform · Materials Science Database

Y4Er2Tm

Alexandria ALEX

Alex-ID: agm015348773 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Y4Er2Tm
Alex-ID
agm015348773
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
222.71
ų
Cell a
19.6832
Å
Cell b
19.6832
Å
Cell c
19.6832
Å
α angle
10.57
°
β angle
10.57
°
γ angle
10.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Er2Tm
Y
4.00 · 57.1%
Er
2.00 · 28.6%
Tm
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
0.0149
eV/atom
Corrected total energy
-39.3450
eV
Raw total energy
-39.3450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
13.6070
Total magnetisation
0.7678
μB

Additional Information

Prototype ID

AB2C4_2925_spg166

Decomposition

Er2Tm ErTm2 Y5Er

Computed at

2025-02-26 16:01:07

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: agm015348773).

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 agm015348773
data_agm015348773
_cell_length_a     19.68324
_cell_length_b     19.68324
_cell_length_c     19.68324
_cell_angle_alpha  10.56652
_cell_angle_beta   10.56652
_cell_angle_gamma  10.56652
_cell_volume       222.70953
_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 0.90464 0.90464 0.90464 1.00000
  Y2 Y 0.42872 0.42872 0.42872 1.00000
  Y3 Y 0.99915 0.99915 0.99915 1.00000
  Y4 Y 0.52281 0.52281 0.52281 1.00000
  Er1 Er 0.61871 0.61871 0.61871 1.00000
  Er2 Er 0.71393 0.71393 0.71393 1.00000
  Tm1 Tm 0.80895 0.80895 0.80895 1.00000
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