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Pm6Dy2Mn

Alexandria ALEX

Alex-ID: agm097928337 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm6Dy2Mn
Alex-ID
agm097928337
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
288.48
ų
Cell a
5.2603
Å
Cell b
5.2603
Å
Cell c
10.4253
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Dy2Mn
Pm
6.00 · 66.7%
Dy
2.00 · 22.2%
Mn
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1672
eV/atom
Formation energy
0.1651
eV/atom
Corrected total energy
-45.3947
eV
Raw total energy
-45.3947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2093
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C6_587_spg99

Decomposition

Pm3Dy5 Pm Mn

Computed at

2025-04-07 01:47:03

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: agm097928337).

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 agm097928337
data_agm097928337
_cell_length_a     5.26035
_cell_length_b     5.26035
_cell_length_c     10.42528
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.48056
_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 0.73571 1.00000
  Pm2 Pm 0.00000 0.00000 0.26429 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Pm4 Pm 0.50000 0.00000 0.50000 1.00000
  Pm5 Pm 0.00000 0.50000 0.00000 1.00000
  Pm6 Pm 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.74411 1.00000
  Dy2 Dy 0.50000 0.50000 0.25589 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
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