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Y2Er3Th4

Alexandria ALEX

Alex-ID: agm005645708 · Space group: C2/m (#12)

Basic Information

Formula
Y2Er3Th4
Alex-ID
agm005645708
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.53
ų
Cell a
5.0263
Å
Cell b
7.9235
Å
Cell c
14.5756
Å
α angle
144.08
°
β angle
90.00
°
γ angle
108.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Er3Th4
Y
2.00 · 22.2%
Er
3.00 · 33.3%
Th
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
0.0326
eV/atom
Corrected total energy
-56.0104
eV
Raw total energy
-56.0104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4313
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_899_spg2

Decomposition

Y5Er YErTh2 Er2Th

Computed at

2023-06-29 06:27:41.768480

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: agm005645708).

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 agm005645708
data_agm005645708
_cell_length_a     5.02634
_cell_length_b     7.92350
_cell_length_c     14.57560
_cell_angle_alpha  144.07529
_cell_angle_beta   90.00000
_cell_angle_gamma  108.49242
_cell_volume       286.52982
_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 0.77414 0.54829 0.33236 1.00000
  Y2 Y 0.22586 0.45171 0.66764 1.00000
  Er1 Er 0.55655 0.11311 0.67152 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.44345 0.88689 0.32848 1.00000
  Th1 Th 0.66534 0.33069 0.99616 1.00000
  Th2 Th 0.33466 0.66931 0.00384 1.00000
  Th3 Th 0.89083 0.78166 0.66717 1.00000
  Th4 Th 0.10917 0.21834 0.33283 1.00000
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