Navigation

HEAS Data Platform · Materials Science Database

Ac4Pr2Dy3

Alexandria ALEX

Alex-ID: agm005641706 · Space group: C2/m (#12)

Basic Information

Formula
Ac4Pr2Dy3
Alex-ID
agm005641706
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.97
ų
Cell a
6.4883
Å
Cell b
6.4890
Å
Cell c
11.2912
Å
α angle
105.79
°
β angle
105.79
°
γ angle
49.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Pr2Dy3
Ac
4.00 · 44.4%
Pr
2.00 · 22.2%
Dy
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
0.0493
eV/atom
Corrected total energy
-39.3696
eV
Raw total energy
-39.3696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1067_spg12

Decomposition

PrDy5 Ac Pr

Computed at

2023-06-30 21:06:17.460588

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: agm005641706).

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 agm005641706
data_agm005641706
_cell_length_a     6.48826
_cell_length_b     6.48897
_cell_length_c     11.29118
_cell_angle_alpha  105.79419
_cell_angle_beta   105.78560
_cell_angle_gamma  49.31858
_cell_volume       343.96599
_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 0.66638 0.66618 0.88788 1.00000
  Ac2 Ac 0.00580 0.00578 0.33451 1.00000
  Ac3 Ac 0.99420 0.99422 0.66549 1.00000
  Ac4 Ac 0.33362 0.33382 0.11212 1.00000
  Pr1 Pr 0.32907 0.32873 0.77203 1.00000
  Pr2 Pr 0.67093 0.67127 0.22797 1.00000
  Dy1 Dy 0.33590 0.33577 0.44961 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.66410 0.66423 0.55039 1.00000
Get direct link