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Dy4TmMg2

Alexandria ALEX

Alex-ID: agm003464670 · Space group: R-3m (#166)

Basic Information

Formula
Dy4TmMg2
Alex-ID
agm003464670
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.01
ų
Cell a
5.4244
Å
Cell b
5.4244
Å
Cell c
8.5968
Å
α angle
71.61
°
β angle
71.61
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4TmMg2
Dy
4.00 · 57.1%
Tm
1.00 · 14.3%
Mg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1222
eV/atom
Formation energy
0.0677
eV/atom
Corrected total energy
-25.6018
eV
Raw total energy
-25.6018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7553
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C4_27_spg166

Decomposition

DyTmMg DyTm5 Dy2Mg

Computed at

2022-02-17 23:08:08.060460

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: agm003464670).

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 agm003464670
data_agm003464670
_cell_length_a     5.42442
_cell_length_b     5.42442
_cell_length_c     8.59679
_cell_angle_alpha  71.60956
_cell_angle_beta   71.60956
_cell_angle_gamma  60.00000
_cell_volume       204.01146
_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 0.79325 0.79325 0.62024 1.00000
  Dy2 Dy 0.93176 0.93176 0.20473 1.00000
  Dy3 Dy 0.20675 0.20675 0.37976 1.00000
  Dy4 Dy 0.06824 0.06824 0.79527 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.64880 0.64880 0.05360 1.00000
  Mg2 Mg 0.35120 0.35120 0.94640 1.00000
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