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Dy(ErTh)5

Alexandria ALEX

Alex-ID: agm003674929 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Dy(ErTh)5
Alex-ID
agm003674929
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
380.04
ų
Cell a
6.2822
Å
Cell b
6.2822
Å
Cell c
11.1190
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(ErTh)5
Dy
1.00 · 9.1%
Er
5.00 · 45.5%
Th
5.00 · 45.5%

Energy & Stability

Energy above hull
0.4072
eV/atom
Formation energy
0.3904
eV/atom
Corrected total energy
-60.2360
eV
Raw total energy
-60.2360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7676
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB5C5_5_spg187

Decomposition

DyErTh2 DyTh4 Er2Th

Computed at

2022-04-09 11:57:54.060577

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: agm003674929).

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 agm003674929
data_agm003674929
_cell_length_a     6.28223
_cell_length_b     6.28223
_cell_length_c     11.11900
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       380.03581
_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 0.33333 0.66667 0.00000 1.00000
  Er1 Er 0.66667 0.33333 0.18127 1.00000
  Er2 Er 0.66667 0.33333 0.81873 1.00000
  Er3 Er 0.33333 0.66667 0.32768 1.00000
  Er4 Er 0.33333 0.66667 0.67232 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.34659 0.17329 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.26843 1.00000
  Th3 Th 0.82671 0.65342 0.50000 1.00000
  Th4 Th 0.82671 0.17329 0.50000 1.00000
  Th5 Th 0.00000 0.00000 0.73157 1.00000
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