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Y2(ErTh)5

Alexandria ALEX

Alex-ID: agm005663555 · Space group: C2/m (#12)

Basic Information

Formula
Y2(ErTh)5
Alex-ID
agm005663555
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.18
ų
Cell a
5.0137
Å
Cell b
7.9237
Å
Cell c
10.6919
Å
α angle
72.77
°
β angle
76.44
°
γ angle
71.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2(ErTh)5
Y
2.00 · 16.7%
Er
5.00 · 41.7%
Th
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
0.0451
eV/atom
Corrected total energy
-72.3112
eV
Raw total energy
-72.3112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9136
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Y5Er YErTh2 Er2Th

Computed at

2023-06-19 13:57:03.636617

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: agm005663555).

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 agm005663555
data_agm005663555
_cell_length_a     5.01369
_cell_length_b     7.92370
_cell_length_c     10.69186
_cell_angle_alpha  72.76721
_cell_angle_beta   76.44002
_cell_angle_gamma  71.55627
_cell_volume       380.17867
_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 0.91724 0.41496 0.75057 1.00000
  Y2 Y 0.08276 0.58504 0.24943 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.33202 0.33169 0.00426 1.00000
  Er3 Er 0.41535 0.92125 0.24806 1.00000
  Er4 Er 0.58465 0.07875 0.75194 1.00000
  Er5 Er 0.66798 0.66831 0.99574 1.00000
  Th1 Th 0.83067 0.83554 0.50312 1.00000
  Th2 Th 0.24889 0.75459 0.74762 1.00000
  Th3 Th 0.75111 0.24541 0.25238 1.00000
  Th4 Th 0.16933 0.16446 0.49688 1.00000
  Th5 Th 0.00000 0.00000 0.00000 1.00000
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