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Pm2DyHoSc5

Alexandria ALEX

Alex-ID: agm005176883 · Space group: I4/mcm (#140)

Basic Information

Formula
Pm2DyHoSc5
Alex-ID
agm005176883
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
501.98
ų
Cell a
8.3094
Å
Cell b
8.3094
Å
Cell c
9.3477
Å
α angle
116.39
°
β angle
116.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2DyHoSc5
Pm
4.00 · 22.2%
Dy
2.00 · 11.1%
Ho
2.00 · 11.1%
Sc
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2765
eV/atom
Formation energy
0.2745
eV/atom
Corrected total energy
-95.7421
eV
Raw total energy
-95.7421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.4228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Pm3DyHo4 Pm3Dy5 Pm Sc

Computed at

2023-01-19 13:54:08.526313

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: agm005176883).

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 agm005176883
data_agm005176883
_cell_length_a     8.30940
_cell_length_b     8.30940
_cell_length_c     9.34766
_cell_angle_alpha  116.38906
_cell_angle_beta   116.38906
_cell_angle_gamma  90.00000
_cell_volume       501.97834
_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 0.11992 0.38008 0.00000 1.00000
  Pm2 Pm 0.61992 0.11992 0.00000 1.00000
  Pm3 Pm 0.38008 0.88008 1.00000 1.00000
  Pm4 Pm 0.88008 0.61992 0.00000 1.00000
  Dy1 Dy 0.25000 0.25000 0.50000 1.00000
  Dy2 Dy 0.75000 0.75000 0.50000 1.00000
  Ho1 Ho 0.25000 0.75000 0.50000 1.00000
  Ho2 Ho 0.75000 0.25000 0.50000 1.00000
  Sc1 Sc 0.92740 0.42740 0.27627 1.00000
  Sc2 Sc 0.65113 0.15113 0.72373 1.00000
  Sc3 Sc 0.07260 0.57260 0.72373 1.00000
  Sc4 Sc 0.15113 0.07260 0.72373 1.00000
  Sc5 Sc 0.57260 0.65113 0.72373 1.00000
  Sc6 Sc 0.84887 0.92740 0.27627 1.00000
  Sc7 Sc 0.42740 0.34887 0.27627 1.00000
  Sc8 Sc 0.34887 0.84887 0.27627 1.00000
  Sc9 Sc 0.50000 0.50000 0.00000 1.00000
  Sc10 Sc 0.00000 0.00000 0.00000 1.00000
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