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Pm3(DyHo2)2

Alexandria ALEX

Alex-ID: agm003333809 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(DyHo2)2
Alex-ID
agm003333809
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.29
ų
Cell a
5.0455
Å
Cell b
7.9788
Å
Cell c
7.9845
Å
α angle
107.47
°
β angle
108.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(DyHo2)2
Pm
3.00 · 33.3%
Dy
2.00 · 22.2%
Ho
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
0.0195
eV/atom
Corrected total energy
-41.5983
eV
Raw total energy
-41.5983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_37_spg12

Decomposition

Pm3DyHo4 Pm2DyHo6 Pm3Dy5

Computed at

2022-01-30 00:35:12.179603

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: agm003333809).

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 agm003333809
data_agm003333809
_cell_length_a     5.04546
_cell_length_b     7.97877
_cell_length_c     7.98452
_cell_angle_alpha  107.47256
_cell_angle_beta   108.41833
_cell_angle_gamma  90.00000
_cell_volume       289.29091
_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 0.88873 0.33445 0.77747 1.00000
  Pm2 Pm 0.11127 0.66555 0.22253 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.33265 0.99933 0.66531 1.00000
  Dy2 Dy 0.66735 0.00067 0.33469 1.00000
  Ho1 Ho 0.55660 0.33365 0.11320 1.00000
  Ho2 Ho 0.77844 0.66718 0.55688 1.00000
  Ho3 Ho 0.44340 0.66635 0.88680 1.00000
  Ho4 Ho 0.22156 0.33282 0.44312 1.00000
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