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Pm7Dy12Ho

Alexandria ALEX

Alex-ID: agm005798331 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Pm7Dy12Ho
Alex-ID
agm005798331
Elements
3
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
721.01
ų
Cell a
9.7841
Å
Cell b
9.7841
Å
Cell c
9.7841
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7Dy12Ho
Pm
7.00 · 35.0%
Dy
12.00 · 60.0%
Ho
1.00 · 5.0%

Energy & Stability

Energy above hull
0.6556
eV/atom
Formation energy
0.6498
eV/atom
Corrected total energy
-80.0814
eV
Raw total energy
-80.0814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.6645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_42_spg229

Decomposition

Dy5Ho Pm2DyHo6 Pm3Dy5

Computed at

2023-07-16 05:00:52.072419

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: agm005798331).

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 agm005798331
data_agm005798331
_cell_length_a     9.78411
_cell_length_b     9.78411
_cell_length_c     9.78411
_cell_angle_alpha  109.47123
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       721.01120
_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
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Pm3 Pm 0.50000 0.00000 0.50000 1.00000
  Pm4 Pm 0.50000 0.50000 0.50000 1.00000
  Pm5 Pm 0.00000 0.00000 0.50000 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Pm7 Pm 0.00000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50654 0.75337 0.75318 1.00000
  Dy2 Dy 0.00019 0.75337 0.24682 1.00000
  Dy3 Dy 0.49346 0.24663 0.24682 1.00000
  Dy4 Dy 0.99981 0.24663 0.75318 1.00000
  Dy5 Dy 0.75318 0.99981 0.24663 1.00000
  Dy6 Dy 0.75318 0.50654 0.75337 1.00000
  Dy7 Dy 0.24682 0.00019 0.75337 1.00000
  Dy8 Dy 0.24682 0.49346 0.24663 1.00000
  Dy9 Dy 0.75337 0.75318 0.50654 1.00000
  Dy10 Dy 0.24663 0.24682 0.49346 1.00000
  Dy11 Dy 0.75337 0.24682 0.00019 1.00000
  Dy12 Dy 0.24663 0.75318 0.99981 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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