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Dy2Th4Mg

Alexandria ALEX

Alex-ID: agm016813845 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy2Th4Mg
Alex-ID
agm016813845
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
214.94
ų
Cell a
16.9220
Å
Cell b
16.9220
Å
Cell c
16.9220
Å
α angle
167.84
°
β angle
167.84
°
γ angle
17.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Th4Mg
Dy
2.00 · 28.6%
Th
4.00 · 57.1%
Mg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.0182
eV/atom
Corrected total energy
-40.6188
eV
Raw total energy
-40.6188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
9.3003
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_2510_spg71

Decomposition

DyTh4 DyMg

Computed at

2025-04-18 15:00:08

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: agm016813845).

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 agm016813845
data_agm016813845
_cell_length_a     16.92195
_cell_length_b     16.92195
_cell_length_c     16.92195
_cell_angle_alpha  167.84129
_cell_angle_beta   167.84129
_cell_angle_gamma  17.22759
_cell_volume       214.94362
_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 0.06459 0.06459 0.00000 1.00000
  Dy2 Dy 0.93541 0.93541 0.00000 1.00000
  Th1 Th 0.21197 0.21197 0.00000 1.00000
  Th2 Th 0.78803 0.78803 0.00000 1.00000
  Th3 Th 0.36251 0.36251 0.00000 1.00000
  Th4 Th 0.63749 0.63749 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
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