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Y2Er4Th

Alexandria ALEX

Alex-ID: agm036739796 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Y2Er4Th
Alex-ID
agm036739796
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
221.76
ų
Cell a
19.7145
Å
Cell b
19.7145
Å
Cell c
19.7145
Å
α angle
10.52
°
β angle
10.52
°
γ angle
10.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Er4Th
Y
2.00 · 28.6%
Er
4.00 · 57.1%
Th
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
0.0060
eV/atom
Corrected total energy
-38.5582
eV
Raw total energy
-38.5582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.9306
Total magnetisation
1.3239
μB

Additional Information

Prototype ID

AB2C4_493_spg164

Decomposition

YEr5 Y5Er Er2Th

Computed at

2025-03-01 00:04:57

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: agm036739796).

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 agm036739796
data_agm036739796
_cell_length_a     19.71453
_cell_length_b     19.71453
_cell_length_c     19.71453
_cell_angle_alpha  10.51838
_cell_angle_beta   10.51838
_cell_angle_gamma  10.51838
_cell_volume       221.75625
_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 0.59559 0.59559 0.59559 1.00000
  Y2 Y 0.40441 0.40441 0.40441 1.00000
  Er1 Er 0.68997 0.68997 0.68997 1.00000
  Er2 Er 0.31003 0.31003 0.31003 1.00000
  Er3 Er 0.21342 0.21342 0.21342 1.00000
  Er4 Er 0.78658 0.78658 0.78658 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
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