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Y2Er5Th3

Alexandria ALEX

Alex-ID: agm005594944 · Space group: C2/m (#12)

Basic Information

Formula
Y2Er5Th3
Alex-ID
agm005594944
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.07
ų
Cell a
5.0183
Å
Cell b
6.1231
Å
Cell c
12.8453
Å
α angle
61.05
°
β angle
78.74
°
γ angle
65.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Er5Th3
Y
2.00 · 20.0%
Er
5.00 · 50.0%
Th
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
0.0352
eV/atom
Corrected total energy
-57.6558
eV
Raw total energy
-57.6558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_182_spg12

Decomposition

Y5Er YErTh2 Er2Th

Computed at

2023-06-25 13:05:09.243814

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: agm005594944).

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 agm005594944
data_agm005594944
_cell_length_a     5.01828
_cell_length_b     6.12312
_cell_length_c     12.84531
_cell_angle_alpha  61.05499
_cell_angle_beta   78.73570
_cell_angle_gamma  65.80890
_cell_volume       315.06562
_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 0.40208 0.99477 0.20106 1.00000
  Y2 Y 0.59792 0.00523 0.79894 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.20045 0.99942 0.59968 1.00000
  Er3 Er 0.79955 0.00058 0.40032 1.00000
  Er4 Er 0.69960 0.49979 0.10100 1.00000
  Er5 Er 0.30040 0.50021 0.89900 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.09902 0.50217 0.29979 1.00000
  Th3 Th 0.90098 0.49783 0.70021 1.00000
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