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Dy2Tm2Mg15

Alexandria ALEX

Alex-ID: agm003303166 · Space group: R-3m (#166)

Basic Information

Formula
Dy2Tm2Mg15
Alex-ID
agm003303166
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
479.81
ų
Cell a
7.8883
Å
Cell b
7.8883
Å
Cell c
7.8883
Å
α angle
82.69
°
β angle
82.69
°
γ angle
82.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Tm2Mg15
Dy
2.00 · 10.5%
Tm
2.00 · 10.5%
Mg
15.00 · 78.9%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
0.0319
eV/atom
Corrected total energy
-41.4630
eV
Raw total energy
-41.4630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0545
eV
DOS at Fermi level
13.4063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

DyTmMg6 TmMg7 DyMg3

Computed at

2022-01-18 00:39:22.518527

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: agm003303166).

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 agm003303166
data_agm003303166
_cell_length_a     7.88827
_cell_length_b     7.88827
_cell_length_c     7.88827
_cell_angle_alpha  82.68769
_cell_angle_beta   82.68769
_cell_angle_gamma  82.68769
_cell_volume       479.80603
_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 0.32752 0.32752 0.32752 1.00000
  Dy2 Dy 0.67248 0.67248 0.67248 1.00000
  Tm1 Tm 0.10080 0.10080 0.10080 1.00000
  Tm2 Tm 0.89920 0.89920 0.89920 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.00000 0.70125 0.29875 1.00000
  Mg5 Mg 0.70125 0.29875 0.00000 1.00000
  Mg6 Mg 0.29875 0.00000 0.70125 1.00000
  Mg7 Mg 0.29875 0.70125 0.00000 1.00000
  Mg8 Mg 0.70125 0.00000 0.29875 1.00000
  Mg9 Mg 0.00000 0.29875 0.70125 1.00000
  Mg10 Mg 0.15618 0.64205 0.64205 1.00000
  Mg11 Mg 0.64205 0.64205 0.15618 1.00000
  Mg12 Mg 0.64205 0.15618 0.64205 1.00000
  Mg13 Mg 0.84382 0.35795 0.35795 1.00000
  Mg14 Mg 0.35795 0.35795 0.84382 1.00000
  Mg15 Mg 0.35795 0.84382 0.35795 1.00000
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