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PmSmDy3Ho

Alexandria ALEX

Alex-ID: agm048985309 · Space group: P2_1/m (#11)

Basic Information

Formula
PmSmDy3Ho
Alex-ID
agm048985309
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
387.25
ų
Cell a
3.6026
Å
Cell b
9.5648
Å
Cell c
11.9842
Å
α angle
69.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSmDy3Ho
Pm
2.00 · 16.7%
Sm
2.00 · 16.7%
Dy
6.00 · 50.0%
Ho
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.0012
eV/atom
Corrected total energy
-55.7425
eV
Raw total energy
-55.7425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
16.1573
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

PmSm3Dy4 Pm(SmHo3)2 SmDy5 Pm3SmDy4

Computed at

2024-11-08 15:44:58.199325

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: agm048985309).

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 agm048985309
data_agm048985309
_cell_length_a     3.60262
_cell_length_b     9.56476
_cell_length_c     11.98420
_cell_angle_alpha  69.67970
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       387.25392
_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 0.75000 0.62473 0.87473 1.00000
  Pm2 Pm 0.25000 0.37527 0.12527 1.00000
  Sm1 Sm 0.75000 0.12461 0.37525 1.00000
  Sm2 Sm 0.25000 0.87539 0.62475 1.00000
  Dy1 Dy 0.75000 0.06776 0.09620 1.00000
  Dy2 Dy 0.25000 0.43237 0.40354 1.00000
  Dy3 Dy 0.25000 0.81741 0.34624 1.00000
  Dy4 Dy 0.25000 0.93224 0.90380 1.00000
  Dy5 Dy 0.75000 0.18259 0.65376 1.00000
  Dy6 Dy 0.75000 0.56763 0.59646 1.00000
  Ho1 Ho 0.25000 0.31735 0.84640 1.00000
  Ho2 Ho 0.75000 0.68265 0.15360 1.00000
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