Navigation

HEAS Data Platform · Materials Science Database

PmDy2Ho4Sc

Alexandria ALEX

Alex-ID: agm004863598 · Space group: Imma (#74)

Basic Information

Formula
PmDy2Ho4Sc
Alex-ID
agm004863598
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
510.30
ų
Cell a
9.3697
Å
Cell b
9.3697
Å
Cell c
11.6108
Å
α angle
128.29
°
β angle
128.29
°
γ angle
88.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy2Ho4Sc
Pm
2.00 · 12.5%
Dy
4.00 · 25.0%
Ho
8.00 · 50.0%
Sc
2.00 · 12.5%

Energy & Stability

Energy above hull
0.4469
eV/atom
Formation energy
0.4425
eV/atom
Corrected total energy
-70.1269
eV
Raw total energy
-70.1269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
35.2317
Total magnetisation
5.9624
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

Pm2DyHo6 Dy5Ho Pm(DyHo3)2 Sc

Computed at

2023-01-29 05:14:46.924981

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: agm004863598).

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 agm004863598
data_agm004863598
_cell_length_a     9.36966
_cell_length_b     9.36965
_cell_length_c     11.61082
_cell_angle_alpha  128.29315
_cell_angle_beta   128.29324
_cell_angle_gamma  88.56158
_cell_volume       510.29955
_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 0.00000 0.50000 0.00001 1.00000
  Pm2 Pm 1.00000 0.50000 0.49999 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.50000 0.50000 1.00000 1.00000
  Ho1 Ho 0.24066 0.76119 0.00112 1.00000
  Ho2 Ho 0.73881 0.25935 0.49888 1.00000
  Ho3 Ho 0.26119 0.74064 0.50112 1.00000
  Ho4 Ho 0.75936 0.23881 0.99888 1.00000
  Ho5 Ho 0.75015 0.75186 0.98953 1.00000
  Ho6 Ho 0.74814 0.74985 0.51047 1.00000
  Ho7 Ho 0.25186 0.25016 0.48953 1.00000
  Ho8 Ho 0.24985 0.24814 0.01047 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.99999 0.00000 1.00000 1.00000
Get direct link