Y5(Er6Th)2

Alexandria ALEX

Alex-ID: agm005656757 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Y5(Er6Th)2

Alex-ID

agm005656757

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

604.78

Å³

Cell a

6.0567

Cell b

9.5659

Cell c

11.9895

α angle

118.48

β angle

96.47

γ angle

90.92

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Y5(Er6Th)2

5.00 · 26.3%

12.00 · 63.2%

2.00 · 10.5%

Energy & Stability

Energy above hull

0.1311

eV/atom

Formation energy

0.1216

eV/atom

Corrected total energy

-99.6048

Raw total energy

-99.6048

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

31.9793

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

A2B5C12_311_spg2

Decomposition

YEr5 Y5Er Er2Th

Computed at

2023-06-26 22:15:46.966200

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: agm005656757).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005656757
data_agm005656757
_cell_length_a     6.05668
_cell_length_b     9.56589
_cell_length_c     11.98950
_cell_angle_alpha  118.47533
_cell_angle_beta   96.47237
_cell_angle_gamma  90.91791
_cell_volume       604.77555
_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 0.49692 0.61560 0.66828 1.00000
  Y2 Y 0.10908 0.70182 0.15814 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.89092 0.29818 0.84186 1.00000
  Y5 Y 0.50308 0.38440 0.33172 1.00000
  Er1 Er 0.82307 0.04467 0.22457 1.00000
  Er2 Er 0.03949 0.65746 0.84466 1.00000
  Er3 Er 0.57176 0.67236 0.98474 1.00000
  Er4 Er 0.07258 0.64440 0.45794 1.00000
  Er5 Er 0.62287 0.69736 0.28488 1.00000
  Er6 Er 0.57689 0.91538 0.60066 1.00000
  Er7 Er 0.42311 0.08462 0.39934 1.00000
  Er8 Er 0.92742 0.35560 0.54206 1.00000
  Er9 Er 0.37713 0.30264 0.71512 1.00000
  Er10 Er 0.96051 0.34254 0.15534 1.00000
  Er11 Er 0.42824 0.32764 0.01526 1.00000
  Er12 Er 0.17693 0.95533 0.77543 1.00000
  Th1 Th 0.72443 0.98622 0.91947 1.00000
  Th2 Th 0.27557 0.01378 0.08053 1.00000

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