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Pm3DyHo2

Alexandria ALEX

Alex-ID: agm003409397 · Space group: C2/c (#15)

Basic Information

Formula
Pm3DyHo2
Alex-ID
agm003409397
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
393.67
ų
Cell a
7.2342
Å
Cell b
6.2698
Å
Cell c
9.6325
Å
α angle
102.54
°
β angle
112.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3DyHo2
Pm
6.00 · 50.0%
Dy
2.00 · 16.7%
Ho
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
0.0051
eV/atom
Corrected total energy
-55.9645
eV
Raw total energy
-55.9645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
15.1443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_853_spg15

Decomposition

Pm3DyHo4 Pm3Dy5 Pm

Computed at

2022-02-13 22:43:53.543834

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: agm003409397).

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 agm003409397
data_agm003409397
_cell_length_a     7.23424
_cell_length_b     6.26978
_cell_length_c     9.63248
_cell_angle_alpha  102.53609
_cell_angle_beta   112.05599
_cell_angle_gamma  90.00000
_cell_volume       393.66663
_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 0.87261 0.25000 0.00000 1.00000
  Pm2 Pm 0.12739 0.75000 0.00000 1.00000
  Pm3 Pm 0.04214 0.02685 0.33482 1.00000
  Pm4 Pm 0.70732 0.47315 0.66518 1.00000
  Pm5 Pm 0.29268 0.52685 0.33482 1.00000
  Pm6 Pm 0.95786 0.97315 0.66518 1.00000
  Dy1 Dy 0.62300 0.75000 0.00000 1.00000
  Dy2 Dy 0.37700 0.25000 0.00000 1.00000
  Ho1 Ho 0.79015 0.52854 0.33234 1.00000
  Ho2 Ho 0.54218 0.02854 0.33234 1.00000
  Ho3 Ho 0.45782 0.97146 0.66766 1.00000
  Ho4 Ho 0.20985 0.47146 0.66766 1.00000
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