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Dy3Er4Th

Alexandria ALEX

Alex-ID: agm014336077 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Dy3Er4Th
Alex-ID
agm014336077
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.49
ų
Cell a
11.9437
Å
Cell b
11.9437
Å
Cell c
6.1358
Å
α angle
74.99
°
β angle
105.01
°
γ angle
162.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Er4Th
Dy
3.00 · 37.5%
Er
4.00 · 50.0%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.0011
eV/atom
Corrected total energy
-39.4936
eV
Raw total energy
-39.4936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1214_spg10

Decomposition

Dy5Er4 Dy7Er2 Er2Th

Computed at

2025-07-01 20:13:52

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: agm014336077).

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 agm014336077
data_agm014336077
_cell_length_a     11.94367
_cell_length_b     11.94367
_cell_length_c     6.13575
_cell_angle_alpha  74.98966
_cell_angle_beta   105.01034
_cell_angle_gamma  162.89233
_cell_volume       248.48963
_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 0.50000 0.00000 1.00000
  Dy2 Dy 0.12500 0.87500 0.29198 1.00000
  Dy3 Dy 0.87500 0.12500 0.70802 1.00000
  Er1 Er 0.37580 0.62420 0.21314 1.00000
  Er2 Er 0.62420 0.37580 0.78686 1.00000
  Er3 Er 0.25013 0.74987 0.74990 1.00000
  Er4 Er 0.74987 0.25013 0.25010 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
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