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Pm2PrDy4Ho

Alexandria ALEX

Alex-ID: agm004867697 · Space group: Imma (#74)

Basic Information

Formula
Pm2PrDy4Ho
Alex-ID
agm004867697
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
538.10
ų
Cell a
9.5371
Å
Cell b
9.5371
Å
Cell c
11.8525
Å
α angle
128.42
°
β angle
128.42
°
γ angle
88.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2PrDy4Ho
Pm
4.00 · 25.0%
Pr
2.00 · 12.5%
Dy
8.00 · 50.0%
Ho
2.00 · 12.5%

Energy & Stability

Energy above hull
0.4211
eV/atom
Formation energy
0.4155
eV/atom
Corrected total energy
-67.9092
eV
Raw total energy
-67.9092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
38.2681
Total magnetisation
4.4669
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

PmPr3Dy4 Pm2DyHo6 Pm3PrDy4 PrDy5

Computed at

2023-01-28 15:03:43.632558

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: agm004867697).

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 agm004867697
data_agm004867697
_cell_length_a     9.53713
_cell_length_b     9.53713
_cell_length_c     11.85252
_cell_angle_alpha  128.42018
_cell_angle_beta   128.42022
_cell_angle_gamma  88.34510
_cell_volume       538.10056
_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 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.50000 0.50000 1.00000 1.00000
  Pr1 Pr 0.00000 0.50000 0.00001 1.00000
  Pr2 Pr 1.00000 0.50000 0.49999 1.00000
  Dy1 Dy 0.24665 0.75435 0.00047 1.00000
  Dy2 Dy 0.74565 0.25336 0.49953 1.00000
  Dy3 Dy 0.25435 0.74663 0.50047 1.00000
  Dy4 Dy 0.75337 0.24565 0.99953 1.00000
  Dy5 Dy 0.74999 0.75057 0.99704 1.00000
  Dy6 Dy 0.74943 0.75001 0.50297 1.00000
  Dy7 Dy 0.25057 0.25000 0.49703 1.00000
  Dy8 Dy 0.25000 0.24943 0.00297 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.99999 0.00000 1.00000 1.00000
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