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Y3(ErTm)2

Alexandria ALEX

Alex-ID: agm009147199 · Space group: C2/m (#12)

Basic Information

Formula
Y3(ErTm)2
Alex-ID
agm009147199
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.62
ų
Cell a
6.1097
Å
Cell b
6.1097
Å
Cell c
7.9058
Å
α angle
82.49
°
β angle
82.49
°
γ angle
48.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(ErTm)2
Y
3.00 · 42.9%
Er
2.00 · 28.6%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
0.0274
eV/atom
Corrected total energy
-37.2661
eV
Raw total energy
-37.2661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8462
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Er2Tm ErTm2 Y5Er

Computed at

2024-05-10 19:50:25.085948

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: agm009147199).

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 agm009147199
data_agm009147199
_cell_length_a     6.10972
_cell_length_b     6.10972
_cell_length_c     7.90576
_cell_angle_alpha  82.48776
_cell_angle_beta   82.48776
_cell_angle_gamma  48.16864
_cell_volume       217.62455
_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 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.57204 0.57204 0.28590 1.00000
  Y3 Y 0.42796 0.42796 0.71410 1.00000
  Er1 Er 0.71422 0.71422 0.85564 1.00000
  Er2 Er 0.28578 0.28578 0.14436 1.00000
  Tm1 Tm 0.14344 0.14344 0.57019 1.00000
  Tm2 Tm 0.85656 0.85656 0.42981 1.00000
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