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Dy4Ho2TmMg

Alexandria ALEX

Alex-ID: agm004864342 · Space group: P4/mmm (#123)

Basic Information

Formula
Dy4Ho2TmMg
Alex-ID
agm004864342
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
241.52
ų
Cell a
4.9410
Å
Cell b
4.9508
Å
Cell c
11.0460
Å
α angle
63.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Ho2TmMg
Dy
4.00 · 50.0%
Ho
2.00 · 25.0%
Tm
1.00 · 12.5%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
0.0223
eV/atom
Corrected total energy
-33.4597
eV
Raw total energy
-33.4597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8443
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Dy5Ho Dy2Ho7 HoTm5 DyHoMg

Computed at

2023-01-26 06:53:32.959378

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: agm004864342).

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 agm004864342
data_agm004864342
_cell_length_a     4.94104
_cell_length_b     4.95080
_cell_length_c     11.04603
_cell_angle_alpha  63.35712
_cell_angle_beta   89.99994
_cell_angle_gamma  90.00000
_cell_volume       241.51826
_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 1.00000 0.74915 0.75130 1.00000
  Dy2 Dy 0.00000 0.25085 0.24871 1.00000
  Dy3 Dy 0.50000 0.75045 0.24872 1.00000
  Dy4 Dy 0.50000 0.24955 0.75129 1.00000
  Ho1 Ho 1.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.00002 0.49998 1.00000
  Tm1 Tm 1.00000 0.49999 0.50001 1.00000
  Mg1 Mg 0.50000 0.50001 0.99999 1.00000
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