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Pm(Dy4Mg)2

Alexandria ALEX

Alex-ID: agm003523949 · Space group: C2/m (#12)

Basic Information

Formula
Pm(Dy4Mg)2
Alex-ID
agm003523949
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.19
ų
Cell a
5.6066
Å
Cell b
8.2446
Å
Cell c
8.2446
Å
α angle
88.33
°
β angle
81.73
°
γ angle
81.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Dy4Mg)2
Pm
1.00 · 9.1%
Dy
8.00 · 72.7%
Mg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.4502
eV/atom
Formation energy
0.4139
eV/atom
Corrected total energy
-40.2166
eV
Raw total energy
-40.2166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2333
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C8_744_spg12

Decomposition

Pm2DyMg3 Dy2Mg Dy

Computed at

2022-03-15 20:13:21.606074

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: agm003523949).

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 agm003523949
data_agm003523949
_cell_length_a     5.60655
_cell_length_b     8.24463
_cell_length_c     8.24463
_cell_angle_alpha  88.32711
_cell_angle_beta   81.72700
_cell_angle_gamma  81.72700
_cell_volume       373.19445
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.77927 0.13467 0.64094 1.00000
  Dy2 Dy 0.22073 0.35906 0.86533 1.00000
  Dy3 Dy 0.88115 0.27353 0.27353 1.00000
  Dy4 Dy 0.11885 0.72647 0.72647 1.00000
  Dy5 Dy 0.77927 0.64094 0.13467 1.00000
  Dy6 Dy 0.22073 0.86533 0.35906 1.00000
  Dy7 Dy 0.28769 0.42454 0.42454 1.00000
  Dy8 Dy 0.71231 0.57546 0.57546 1.00000
  Mg1 Mg 0.45634 0.13523 0.13523 1.00000
  Mg2 Mg 0.54366 0.86477 0.86477 1.00000
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