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HEAS Data Platform · Materials Science Database

Y3Er3Tm

Alexandria ALEX

Alex-ID: agm051900516 · Space group: P2_1/m (#11)

Basic Information

Formula
Y3Er3Tm
Alex-ID
agm051900516
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
442.25
ų
Cell a
9.5396
Å
Cell b
5.6073
Å
Cell c
9.5436
Å
α angle
90.00
°
β angle
119.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Er3Tm
Y
6.00 · 42.9%
Er
6.00 · 42.9%
Tm
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
0.0035
eV/atom
Corrected total energy
-75.0491
eV
Raw total energy
-75.0491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
29.3616
Total magnetisation
0.0438
μB

Additional Information

Prototype ID

AB3C3_3011_spg12

Decomposition

Er2Tm Er5Tm Y5Er

Computed at

2025-03-02 05:25:33

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: agm051900516).

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 agm051900516
data_agm051900516
_cell_length_a     9.53964
_cell_length_b     5.60735
_cell_length_c     9.54356
_cell_angle_alpha  90.00000
_cell_angle_beta   119.96871
_cell_angle_gamma  90.00000
_cell_volume       442.24962
_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 0.09596 0.25000 0.47550 1.00000
  Y2 Y 0.66568 0.25000 0.33123 1.00000
  Y3 Y 0.52669 0.25000 0.62137 1.00000
  Y4 Y 0.90404 0.75000 0.52450 1.00000
  Y5 Y 0.33432 0.75000 0.66877 1.00000
  Y6 Y 0.47331 0.75000 0.37863 1.00000
  Er1 Er 0.04540 0.75000 0.23540 1.00000
  Er2 Er 0.61952 0.75000 0.09365 1.00000
  Er3 Er 0.76510 0.75000 0.81211 1.00000
  Er4 Er 0.95460 0.25000 0.76460 1.00000
  Er5 Er 0.38048 0.25000 0.90635 1.00000
  Er6 Er 0.23490 0.25000 0.18789 1.00000
  Tm1 Tm 0.80921 0.25000 0.04654 1.00000
  Tm2 Tm 0.19079 0.75000 0.95346 1.00000
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