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Dy4Er4Th3

Alexandria ALEX

Alex-ID: agm005704898 · Space group: Cmmm (#65)

Basic Information

Formula
Dy4Er4Th3
Alex-ID
agm005704898
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
349.56
ų
Cell a
3.5520
Å
Cell b
5.6696
Å
Cell c
17.9438
Å
α angle
99.09
°
β angle
101.43
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Er4Th3
Dy
4.00 · 36.4%
Er
4.00 · 36.4%
Th
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
0.0551
eV/atom
Corrected total energy
-58.3275
eV
Raw total energy
-58.3275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
18.1206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_105_spg12

Decomposition

Dy7Er2 Dy2Th Er2Th

Computed at

2023-07-02 00:14:31.941056

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: agm005704898).

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 agm005704898
data_agm005704898
_cell_length_a     3.55197
_cell_length_b     5.66957
_cell_length_c     17.94376
_cell_angle_alpha  99.08697
_cell_angle_beta   101.42815
_cell_angle_gamma  90.00707
_cell_volume       349.56040
_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 0.69676 0.09842 0.19652 1.00000
  Dy2 Dy 0.05946 0.27985 0.55985 1.00000
  Dy3 Dy 0.94062 0.72022 0.44025 1.00000
  Dy4 Dy 0.30317 0.90159 0.80345 1.00000
  Er1 Er 0.59204 0.54592 0.09141 1.00000
  Er2 Er 0.40783 0.45406 0.90849 1.00000
  Er3 Er 0.62051 0.81017 0.62053 1.00000
  Er4 Er 0.37954 0.18989 0.37954 1.00000
  Th1 Th 0.26196 0.63093 0.26145 1.00000
  Th2 Th 0.73804 0.36911 0.73858 1.00000
  Th3 Th 0.99991 0.99998 0.99993 1.00000
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