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DyErTh

Alexandria ALEX

Alex-ID: agm092672780 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
DyErTh
Alex-ID
agm092672780
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
188.24
ų
Cell a
6.1922
Å
Cell b
3.5792
Å
Cell c
8.7383
Å
α angle
90.00
°
β angle
103.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyErTh
Dy
2.00 · 33.3%
Er
2.00 · 33.3%
Th
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.0135
eV/atom
Corrected total energy
-33.2588
eV
Raw total energy
-33.2588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
7.7558
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

Dy2Th Er2Th

Computed at

2025-04-14 10:25:53

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: agm092672780).

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 agm092672780
data_agm092672780
_cell_length_a     6.19224
_cell_length_b     3.57918
_cell_length_c     8.73827
_cell_angle_alpha  90.00000
_cell_angle_beta   103.59782
_cell_angle_gamma  90.00000
_cell_volume       188.23903
_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 0.22425 0.00000 0.17040 1.00000
  Dy2 Dy 0.77575 0.00000 0.82960 1.00000
  Er1 Er 0.27625 0.50000 0.82927 1.00000
  Er2 Er 0.72375 0.50000 0.17073 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
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