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Dy4Tm5Mg2

Alexandria ALEX

Alex-ID: agm012118973 · Space group: C2/m (#12)

Basic Information

Formula
Dy4Tm5Mg2
Alex-ID
agm012118973
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.52
ų
Cell a
5.1253
Å
Cell b
6.1477
Å
Cell c
11.5189
Å
α angle
100.29
°
β angle
89.98
°
γ angle
114.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Tm5Mg2
Dy
4.00 · 36.4%
Tm
5.00 · 45.5%
Mg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
0.0145
eV/atom
Corrected total energy
-43.8026
eV
Raw total energy
-43.8026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_790_spg2

Decomposition

DyTmMg DyTm5 Dy2Mg

Computed at

2024-07-02 18:07:45.115859

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: agm012118973).

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 agm012118973
data_agm012118973
_cell_length_a     5.12528
_cell_length_b     6.14770
_cell_length_c     11.51890
_cell_angle_alpha  100.28852
_cell_angle_beta   89.97794
_cell_angle_gamma  114.62241
_cell_volume       323.52496
_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 0.44181 0.38356 0.69396 1.00000
  Dy2 Dy 0.55819 0.61644 0.30604 1.00000
  Dy3 Dy 0.16713 0.83406 0.79203 1.00000
  Dy4 Dy 0.83287 0.16594 0.20797 1.00000
  Tm1 Tm 0.11727 0.73505 0.11860 1.00000
  Tm2 Tm 0.88273 0.26495 0.88140 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
  Tm4 Tm 0.72097 0.94181 0.59698 1.00000
  Tm5 Tm 0.27903 0.05819 0.40302 1.00000
  Mg1 Mg 0.61660 0.73405 0.95579 1.00000
  Mg2 Mg 0.38340 0.26595 0.04421 1.00000
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