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PmDy7Mg4

Alexandria ALEX

Alex-ID: agm003668895 · Space group: C2/m (#12)

Basic Information

Formula
PmDy7Mg4
Alex-ID
agm003668895
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.39
ų
Cell a
5.7063
Å
Cell b
9.8303
Å
Cell c
7.4084
Å
α angle
80.62
°
β angle
67.35
°
γ angle
73.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy7Mg4
Pm
1.00 · 8.3%
Dy
7.00 · 58.3%
Mg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2895
eV/atom
Formation energy
0.2251
eV/atom
Corrected total energy
-40.6540
eV
Raw total energy
-40.6539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
14.3339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Pm2DyMg3 Dy2Mg Dy

Computed at

2022-04-20 10:54:08.625013

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: agm003668895).

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 agm003668895
data_agm003668895
_cell_length_a     5.70628
_cell_length_b     9.83034
_cell_length_c     7.40841
_cell_angle_alpha  80.61643
_cell_angle_beta   67.34869
_cell_angle_gamma  73.12777
_cell_volume       366.38989
_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 0.78002 0.87998 0.55998 1.00000
  Dy2 Dy 0.21998 0.12002 0.44002 1.00000
  Dy3 Dy 0.05659 0.61821 0.26860 1.00000
  Dy4 Dy 0.94341 0.38179 0.73140 1.00000
  Dy5 Dy 0.32492 0.61413 0.73603 1.00000
  Dy6 Dy 0.50000 0.00000 0.00000 1.00000
  Dy7 Dy 0.67508 0.38587 0.26397 1.00000
  Mg1 Mg 0.56478 0.21701 0.65343 1.00000
  Mg2 Mg 0.43522 0.78299 0.34657 1.00000
  Mg3 Mg 0.68659 0.66467 0.96216 1.00000
  Mg4 Mg 0.31341 0.33533 0.03784 1.00000
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