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Y8(ErTh)3

Alexandria ALEX

Alex-ID: agm005690716 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Y8(ErTh)3
Alex-ID
agm005690716
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
453.65
ų
Cell a
5.6730
Å
Cell b
9.6276
Å
Cell c
9.6276
Å
α angle
102.29
°
β angle
72.87
°
γ angle
72.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8(ErTh)3
Y
8.00 · 57.1%
Er
3.00 · 21.4%
Th
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1748
eV/atom
Formation energy
0.1632
eV/atom
Corrected total energy
-85.3758
eV
Raw total energy
-85.3758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.3159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Y5Er YErTh2 Er2Th

Computed at

2023-06-29 13:19:57.032171

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: agm005690716).

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 agm005690716
data_agm005690716
_cell_length_a     5.67295
_cell_length_b     9.62758
_cell_length_c     9.62758
_cell_angle_alpha  102.29238
_cell_angle_beta   72.87352
_cell_angle_gamma  72.87351
_cell_volume       453.64896
_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 0.65820 0.11958 0.56427 1.00000
  Y2 Y 0.34180 0.88042 0.43573 1.00000
  Y3 Y 0.65820 0.56427 0.11958 1.00000
  Y4 Y 0.34180 0.43573 0.88042 1.00000
  Y5 Y 0.83978 0.76274 0.55768 1.00000
  Y6 Y 0.16022 0.23726 0.44232 1.00000
  Y7 Y 0.83978 0.55768 0.76274 1.00000
  Y8 Y 0.16022 0.44232 0.23726 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.80733 0.19265 0.19265 1.00000
  Er3 Er 0.19267 0.80735 0.80735 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.81666 0.18334 1.00000
  Th3 Th 1.00000 0.18334 0.81666 1.00000
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