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Ac3PmDy8

Alexandria ALEX

Alex-ID: agm006015656 · Space group: I-42m (#121)

Basic Information

Formula
Ac3PmDy8
Alex-ID
agm006015656
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
476.02
ų
Cell a
8.6218
Å
Cell b
8.6218
Å
Cell c
8.6218
Å
α angle
96.84
°
β angle
116.13
°
γ angle
116.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3PmDy8
Ac
3.00 · 25.0%
Pm
1.00 · 8.3%
Dy
8.00 · 66.7%

Energy & Stability

Energy above hull
0.5931
eV/atom
Formation energy
0.5911
eV/atom
Corrected total energy
-46.8131
eV
Raw total energy
-46.8131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
16.6132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_222_spg121

Decomposition

PmDy8 Ac

Computed at

2023-09-12 08:13:33

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: agm006015656).

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 agm006015656
data_agm006015656
_cell_length_a     8.62183
_cell_length_b     8.62181
_cell_length_c     8.62181
_cell_angle_alpha  96.84417
_cell_angle_beta   116.13048
_cell_angle_gamma  116.13038
_cell_volume       476.01770
_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
  Ac1 Ac 0.50000 0.75000 0.25000 1.00000
  Ac2 Ac 0.50000 0.25000 0.75000 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.45915 0.19576 0.19576 1.00000
  Dy2 Dy 0.54085 0.73661 0.73661 1.00000
  Dy3 Dy 1.00000 0.80424 0.26339 1.00000
  Dy4 Dy 1.00000 0.26339 0.80424 1.00000
  Dy5 Dy 0.24753 0.36003 0.36003 1.00000
  Dy6 Dy 0.75247 0.11250 0.11250 1.00000
  Dy7 Dy 0.00000 0.63997 0.88750 1.00000
  Dy8 Dy 0.00000 0.88750 0.63997 1.00000
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