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AcPm8Dy3

Alexandria ALEX

Alex-ID: agm005961101 · Space group: Imm2 (#44)

Basic Information

Formula
AcPm8Dy3
Alex-ID
agm005961101
Elements
3
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
416.81
ų
Cell a
8.6904
Å
Cell b
8.6939
Å
Cell c
8.6759
Å
α angle
94.87
°
β angle
136.77
°
γ angle
100.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm8Dy3
Ac
1.00 · 8.3%
Pm
8.00 · 66.7%
Dy
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
0.0360
eV/atom
Corrected total energy
-55.4924
eV
Raw total energy
-55.4924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
20.8610
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C8_275_spg71

Decomposition

Pm3Dy5 Ac Pm

Computed at

2023-09-14 11:45:58

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: agm005961101).

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 agm005961101
data_agm005961101
_cell_length_a     8.69044
_cell_length_b     8.69393
_cell_length_c     8.67594
_cell_angle_alpha  94.86555
_cell_angle_beta   136.76904
_cell_angle_gamma  100.72440
_cell_volume       416.81052
_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 0.83336 0.00078 0.83260 1.00000
  Pm1 Pm 0.50134 0.16954 0.33135 1.00000
  Pm2 Pm 0.49940 0.66321 0.83594 1.00000
  Pm3 Pm 0.16382 0.83157 0.33196 1.00000
  Pm4 Pm 0.17438 0.33879 0.83596 1.00000
  Pm5 Pm 0.16789 0.42054 0.25471 1.00000
  Pm6 Pm 0.83224 0.08577 0.25458 1.00000
  Pm7 Pm 0.83305 0.57801 0.74722 1.00000
  Pm8 Pm 0.16699 0.91240 0.74680 1.00000
  Dy1 Dy 0.49820 0.74677 0.24640 1.00000
  Dy2 Dy 0.49795 0.25199 0.75181 1.00000
  Dy3 Dy 0.83139 0.50064 0.33067 1.00000
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