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PmDy3(HoP3)2

Alexandria ALEX

Alex-ID: agm044370185 · Space group: C2/m (#12)

Basic Information

Formula
PmDy3(HoP3)2
Alex-ID
agm044370185
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.91
ų
Cell a
8.9909
Å
Cell b
8.9909
Å
Cell c
8.0433
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy3(HoP3)2
Pm
1.00 · 8.3%
Dy
3.00 · 25.0%
Ho
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-1.6011
eV/atom
Corrected total energy
-79.3910
eV
Raw total energy
-79.3910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
1.3203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

Dy3HoP4 DyHo3P4 PmP

Computed at

2025-01-24 22:41:29

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: agm044370185).

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 agm044370185
data_agm044370185
_cell_length_a     8.99093
_cell_length_b     8.99093
_cell_length_c     8.04330
_cell_angle_alpha  77.06562
_cell_angle_beta   102.93438
_cell_angle_gamma  154.15131
_cell_volume       275.90559
_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 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.83358 0.16642 0.16757 1.00000
  Dy3 Dy 0.16642 0.83358 0.83243 1.00000
  Ho1 Ho 0.83251 0.16749 0.66564 1.00000
  Ho2 Ho 0.16749 0.83251 0.33436 1.00000
  P1 P 0.33125 0.66875 0.91473 1.00000
  P2 P 0.66691 0.33309 0.58243 1.00000
  P3 P 0.66875 0.33125 0.08527 1.00000
  P4 P 0.00068 0.99932 0.25570 1.00000
  P5 P 0.99932 0.00068 0.74430 1.00000
  P6 P 0.33309 0.66691 0.41757 1.00000
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