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Y5(Er2Th)2

Alexandria ALEX

Alex-ID: agm005641360 · Space group: P-1 (#2)

Basic Information

Formula
Y5(Er2Th)2
Alex-ID
agm005641360
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
350.37
ų
Cell a
3.5320
Å
Cell b
11.2332
Å
Cell c
8.8319
Å
α angle
90.87
°
β angle
90.30
°
γ angle
89.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5(Er2Th)2
Y
5.00 · 45.5%
Er
4.00 · 36.4%
Th
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
0.0538
eV/atom
Corrected total energy
-64.8192
eV
Raw total energy
-64.8192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5289
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_724_spg2

Decomposition

Y5Er YErTh2 Er2Th

Computed at

2023-06-24 08:57:46.763366

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: agm005641360).

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 agm005641360
data_agm005641360
_cell_length_a     3.53205
_cell_length_b     11.23322
_cell_length_c     8.83192
_cell_angle_alpha  90.87278
_cell_angle_beta   90.29744
_cell_angle_gamma  89.71357
_cell_volume       350.36797
_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 0.74362 0.47860 0.81805 1.00000
  Y2 Y 0.25638 0.52140 0.18195 1.00000
  Y3 Y 0.76988 0.91116 0.64158 1.00000
  Y4 Y 0.50000 0.00000 0.00000 1.00000
  Y5 Y 0.23012 0.08884 0.35842 1.00000
  Er1 Er 0.24374 0.20378 0.73292 1.00000
  Er2 Er 0.21679 0.73746 0.91566 1.00000
  Er3 Er 0.75626 0.79622 0.26708 1.00000
  Er4 Er 0.78321 0.26254 0.08434 1.00000
  Th1 Th 0.74885 0.36196 0.45683 1.00000
  Th2 Th 0.25115 0.63804 0.54317 1.00000
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