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Pm6Dy2Mg

Alexandria ALEX

Alex-ID: agm005656602 · Space group: Ibam (#72)

Basic Information

Formula
Pm6Dy2Mg
Alex-ID
agm005656602
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
584.86
ų
Cell a
6.1092
Å
Cell b
11.5692
Å
Cell c
11.5692
Å
α angle
48.34
°
β angle
105.29
°
γ angle
105.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Dy2Mg
Pm
12.00 · 66.7%
Dy
4.00 · 22.2%
Mg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
0.0651
eV/atom
Corrected total energy
-77.4396
eV
Raw total energy
-77.4396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
23.3597
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1975_spg15

Decomposition

Pm3Dy5 Pm PmMg

Computed at

2023-07-08 18:45:37.956909

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: agm005656602).

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 agm005656602
data_agm005656602
_cell_length_a     6.10920
_cell_length_b     11.56923
_cell_length_c     11.56923
_cell_angle_alpha  48.34247
_cell_angle_beta   105.28591
_cell_angle_gamma  105.28592
_cell_volume       584.86411
_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 0.42711 0.65373 0.50406 1.00000
  Pm2 Pm 0.07289 0.49594 0.34627 1.00000
  Pm3 Pm 0.57289 0.34627 0.49594 1.00000
  Pm4 Pm 0.92711 0.50406 0.65373 1.00000
  Pm5 Pm 0.91923 0.91928 0.41896 1.00000
  Pm6 Pm 0.58077 0.58104 0.08072 1.00000
  Pm7 Pm 0.08077 0.08072 0.58104 1.00000
  Pm8 Pm 0.41923 0.41896 0.91928 1.00000
  Pm9 Pm 0.26792 0.84564 0.99620 1.00000
  Pm10 Pm 0.23208 0.00380 0.15436 1.00000
  Pm11 Pm 0.73208 0.15436 0.00380 1.00000
  Pm12 Pm 0.76792 0.99620 0.84564 1.00000
  Dy1 Dy 0.44942 0.82965 0.66997 1.00000
  Dy2 Dy 0.05058 0.33003 0.17035 1.00000
  Dy3 Dy 0.55058 0.17035 0.33003 1.00000
  Dy4 Dy 0.94942 0.66997 0.82965 1.00000
  Mg1 Mg 0.25000 0.24954 0.75046 1.00000
  Mg2 Mg 0.75000 0.75046 0.24954 1.00000
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