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YEr2Th3

Alexandria ALEX

Alex-ID: agm005678293 · Space group: Cmcm (#63)

Basic Information

Formula
YEr2Th3
Alex-ID
agm005678293
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
379.94
ų
Cell a
6.1949
Å
Cell b
6.1949
Å
Cell c
11.4346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr2Th3
Y
2.00 · 16.7%
Er
4.00 · 33.3%
Th
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
0.0149
eV/atom
Corrected total energy
-75.5335
eV
Raw total energy
-75.5335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
19.0836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_727_spg193

Decomposition

YErTh2 Er2Th Th

Computed at

2023-09-03 06:19:14.808139

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: agm005678293).

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 agm005678293
data_agm005678293
_cell_length_a     6.19488
_cell_length_b     6.19488
_cell_length_c     11.43461
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.02362
_cell_volume       379.93908
_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 0.16635 0.16635 0.75000 1.00000
  Y2 Y 0.83365 0.83365 0.25000 1.00000
  Er1 Er 0.16710 0.50056 0.25000 1.00000
  Er2 Er 0.83290 0.49944 0.75000 1.00000
  Er3 Er 0.49944 0.83290 0.75000 1.00000
  Er4 Er 0.50056 0.16710 0.25000 1.00000
  Th1 Th 0.83224 0.16776 0.00000 1.00000
  Th2 Th 0.16776 0.83224 0.50000 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Th4 Th 0.50000 0.50000 0.50000 1.00000
  Th5 Th 0.16776 0.83224 0.00000 1.00000
  Th6 Th 0.83224 0.16776 0.50000 1.00000
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