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Y(ErTh3)2

Alexandria ALEX

Alex-ID: agm005659699 · Space group: C2/m (#12)

Basic Information

Formula
Y(ErTh3)2
Alex-ID
agm005659699
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.42
ų
Cell a
9.2144
Å
Cell b
7.0127
Å
Cell c
8.2438
Å
α angle
115.17
°
β angle
45.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(ErTh3)2
Y
1.00 · 11.1%
Er
2.00 · 22.2%
Th
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3212
eV/atom
Formation energy
0.3102
eV/atom
Corrected total energy
-57.3310
eV
Raw total energy
-57.3310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2916_spg12

Decomposition

YErTh2 Er2Th Th

Computed at

2023-07-10 17:07:18.552411

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: agm005659699).

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 agm005659699
data_agm005659699
_cell_length_a     9.21442
_cell_length_b     7.01268
_cell_length_c     8.24385
_cell_angle_alpha  115.17145
_cell_angle_beta   45.42852
_cell_angle_gamma  90.00000
_cell_volume       304.42009
_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
  Er1 Er 0.28940 0.29509 0.59018 1.00000
  Er2 Er 0.71060 0.70491 0.40982 1.00000
  Th1 Th 0.79869 0.16252 0.84951 1.00000
  Th2 Th 0.64213 0.32686 0.65372 1.00000
  Th3 Th 0.79869 0.68699 0.84951 1.00000
  Th4 Th 0.20131 0.83748 0.15049 1.00000
  Th5 Th 0.35787 0.67314 0.34628 1.00000
  Th6 Th 0.20131 0.31301 0.15049 1.00000
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