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Ac8Pr5Sc

Alexandria ALEX

Alex-ID: agm006106905 · Space group: C2 (#5)

Basic Information

Formula
Ac8Pr5Sc
Alex-ID
agm006106905
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
578.05
ų
Cell a
8.8938
Å
Cell b
9.3774
Å
Cell c
8.8938
Å
α angle
116.80
°
β angle
102.41
°
γ angle
107.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Pr5Sc
Ac
8.00 · 57.1%
Pr
5.00 · 35.7%
Sc
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1685
eV/atom
Formation energy
0.1685
eV/atom
Corrected total energy
-60.7598
eV
Raw total energy
-60.7598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0270
eV
DOS at Fermi level
21.5662
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C8_131_spg5

Decomposition

Ac Pr Sc

Computed at

2023-08-11 09:06:20.925729

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: agm006106905).

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 agm006106905
data_agm006106905
_cell_length_a     8.89383
_cell_length_b     9.37738
_cell_length_c     8.89379
_cell_angle_alpha  116.80008
_cell_angle_beta   102.40934
_cell_angle_gamma  107.08257
_cell_volume       578.04885
_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 0.23028 0.77613 0.07498 1.00000
  Ac2 Ac 0.06092 0.24556 0.76047 1.00000
  Ac3 Ac 0.67956 0.26262 0.35816 1.00000
  Ac4 Ac 0.72605 0.45408 0.91397 1.00000
  Ac5 Ac 0.45989 0.54592 0.27197 1.00000
  Ac6 Ac 0.51492 0.75445 0.81536 1.00000
  Ac7 Ac 0.29885 0.22386 0.45415 1.00000
  Ac8 Ac 0.09554 0.73738 0.41694 1.00000
  Pr1 Pr 0.95290 0.21650 0.10215 1.00000
  Pr2 Pr 0.83683 0.91826 0.25306 1.00000
  Pr3 Pr 0.88565 0.78350 0.73640 1.00000
  Pr4 Pr 0.58189 0.00000 0.58189 1.00000
  Pr5 Pr 0.33479 0.08174 0.91856 1.00000
  Sc1 Sc 0.09194 0.50000 0.59194 1.00000
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