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PmDy5Ho7

Alexandria ALEX

Alex-ID: agm003680433 · Space group: Imm2 (#44)

Basic Information

Formula
PmDy5Ho7
Alex-ID
agm003680433
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
424.76
ų
Cell a
6.6594
Å
Cell b
8.6557
Å
Cell c
8.6557
Å
α angle
79.53
°
β angle
67.38
°
γ angle
67.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy5Ho7
Pm
1.00 · 7.7%
Dy
5.00 · 38.5%
Ho
7.00 · 53.8%

Energy & Stability

Energy above hull
0.2585
eV/atom
Formation energy
0.2542
eV/atom
Corrected total energy
-56.5139
eV
Raw total energy
-56.5139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
24.1665
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

AB5C7_33_spg44

Decomposition

Pm(DyHo3)2 Dy5Ho Dy2Ho7

Computed at

2022-04-10 07:46:08.598890

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: agm003680433).

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 agm003680433
data_agm003680433
_cell_length_a     6.65943
_cell_length_b     8.65567
_cell_length_c     8.65567
_cell_angle_alpha  79.53271
_cell_angle_beta   67.37576
_cell_angle_gamma  67.37576
_cell_volume       424.76316
_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 0.03214 0.96786 0.96786 1.00000
  Dy1 Dy 0.46506 0.99692 0.53943 1.00000
  Dy2 Dy 0.99859 0.99692 0.53943 1.00000
  Dy3 Dy 0.46506 0.53943 0.99692 1.00000
  Dy4 Dy 0.99859 0.53943 0.99692 1.00000
  Dy5 Dy 0.73319 0.76681 0.76681 1.00000
  Ho1 Ho 0.72801 0.27199 0.27199 1.00000
  Ho2 Ho 0.42325 0.57675 0.57675 1.00000
  Ho3 Ho 0.98176 0.34888 0.68760 1.00000
  Ho4 Ho 0.98176 0.68760 0.34888 1.00000
  Ho5 Ho 0.23071 0.26929 0.26929 1.00000
  Ho6 Ho 0.48094 0.84930 0.18883 1.00000
  Ho7 Ho 0.48094 0.18883 0.84930 1.00000
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