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YErTm3

Alexandria ALEX

Alex-ID: agm003705358 · Space group: P2_1/c (#14)

Basic Information

Formula
YErTm3
Alex-ID
agm003705358
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
616.29
ų
Cell a
6.0216
Å
Cell b
8.7299
Å
Cell c
12.9178
Å
α angle
114.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YErTm3
Y
4.00 · 20.0%
Er
4.00 · 20.0%
Tm
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
0.0556
eV/atom
Corrected total energy
-96.6489
eV
Raw total energy
-96.6489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
32.2385
Total magnetisation
0.0273
μB

Additional Information

Prototype ID

ABC3_5024_spg14

Decomposition

ErTm2 ErTm5 Y5Er

Computed at

2022-04-18 05:12:55.652604

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: agm003705358).

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 agm003705358
data_agm003705358
_cell_length_a     6.02159
_cell_length_b     8.72990
_cell_length_c     12.91783
_cell_angle_alpha  114.82998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       616.28868
_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 0.32725 0.37570 0.12548 1.00000
  Y2 Y 0.17275 0.87570 0.62548 1.00000
  Y3 Y 0.82725 0.12430 0.37452 1.00000
  Y4 Y 0.67275 0.62430 0.87452 1.00000
  Er1 Er 0.72576 0.53126 0.57863 1.00000
  Er2 Er 0.77424 0.03126 0.07863 1.00000
  Er3 Er 0.22576 0.96874 0.92137 1.00000
  Er4 Er 0.27424 0.46874 0.42137 1.00000
  Tm1 Tm 0.80547 0.43982 0.27901 1.00000
  Tm2 Tm 0.16297 0.77458 0.32549 1.00000
  Tm3 Tm 0.69453 0.93982 0.77901 1.00000
  Tm4 Tm 0.66241 0.82878 0.47439 1.00000
  Tm5 Tm 0.33703 0.27458 0.82549 1.00000
  Tm6 Tm 0.16241 0.67122 0.02561 1.00000
  Tm7 Tm 0.83759 0.32878 0.97439 1.00000
  Tm8 Tm 0.66297 0.72542 0.17451 1.00000
  Tm9 Tm 0.33759 0.17122 0.52561 1.00000
  Tm10 Tm 0.30547 0.06018 0.22099 1.00000
  Tm11 Tm 0.83703 0.22542 0.67451 1.00000
  Tm12 Tm 0.19453 0.56018 0.72099 1.00000
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