Dy5(ErTh3)2

Alexandria ALEX

Alex-ID: agm005671528 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Dy5(ErTh3)2

Alex-ID

agm005671528

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

845.23

Å³

Cell a

3.5169

Cell b

11.7520

Cell c

20.4507

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Dy5(ErTh3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.1643

eV/atom

Formation energy

0.1491

eV/atom

Corrected total energy

-149.4805

Raw total energy

-149.4805

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0001

DOS at Fermi level

41.6361

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Er2Th DyTh

Computed at

2023-06-19 22:15:10.955340

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: agm005671528).

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 agm005671528
data_agm005671528
_cell_length_a     3.51688
_cell_length_b     11.75199
_cell_length_c     20.45071
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       845.23417
_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
  Dy1 Dy 0.50000 0.29491 0.43508 1.00000
  Dy2 Dy 0.50000 0.70509 0.56492 1.00000
  Dy3 Dy 0.50000 0.79491 0.06492 1.00000
  Dy4 Dy 0.50000 0.20509 0.93508 1.00000
  Dy5 Dy 0.50000 0.58123 0.28080 1.00000
  Dy6 Dy 0.50000 0.41877 0.71920 1.00000
  Dy7 Dy 0.50000 0.08123 0.21920 1.00000
  Dy8 Dy 0.50000 0.91877 0.78080 1.00000
  Dy9 Dy 0.50000 0.50000 0.00000 1.00000
  Dy10 Dy 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.32313 0.27436 1.00000
  Er2 Er 0.00000 0.67687 0.72564 1.00000
  Er3 Er 0.00000 0.82313 0.22564 1.00000
  Er4 Er 0.00000 0.17687 0.77436 1.00000
  Th1 Th 0.00000 0.05787 0.35929 1.00000
  Th2 Th 0.00000 0.94213 0.64071 1.00000
  Th3 Th 0.00000 0.55787 0.14071 1.00000
  Th4 Th 0.00000 0.44213 0.85929 1.00000
  Th5 Th 0.50000 0.30302 0.11968 1.00000
  Th6 Th 0.50000 0.69698 0.88032 1.00000
  Th7 Th 0.50000 0.80302 0.38032 1.00000
  Th8 Th 0.50000 0.19698 0.61968 1.00000
  Th9 Th 0.00000 0.56678 0.42986 1.00000
  Th10 Th 0.00000 0.43322 0.57014 1.00000
  Th11 Th 0.00000 0.06678 0.07014 1.00000
  Th12 Th 0.00000 0.93322 0.92986 1.00000

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