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Ac8CePr5

Alexandria ALEX

Alex-ID: agm006113059 · Space group: P1 (#1)

Basic Information

Formula
Ac8CePr5
Alex-ID
agm006113059
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
588.28
ų
Cell a
9.6107
Å
Cell b
9.0368
Å
Cell c
9.4492
Å
α angle
119.62
°
β angle
97.99
°
γ angle
114.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8CePr5
Ac
8.00 · 57.1%
Ce
1.00 · 7.1%
Pr
5.00 · 35.7%

Energy & Stability

Energy above hull
0.1408
eV/atom
Formation energy
0.1408
eV/atom
Corrected total energy
-60.7492
eV
Raw total energy
-60.7492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
24.2670
Total magnetisation
0.9500
μB

Additional Information

Prototype ID

AB5C8_128_spg5

Decomposition

Ac Ce Pr

Computed at

2023-08-11 15:26:09.123489

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: agm006113059).

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 agm006113059
data_agm006113059
_cell_length_a     9.61072
_cell_length_b     9.03681
_cell_length_c     9.44920
_cell_angle_alpha  119.61743
_cell_angle_beta   97.98854
_cell_angle_gamma  114.08538
_cell_volume       588.27691
_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 0.19894 0.72704 0.06265 1.00000
  Ac2 Ac 0.03586 0.15450 0.69357 1.00000
  Ac3 Ac 0.68741 0.17974 0.39905 1.00000
  Ac4 Ac 0.69089 0.38350 0.85626 1.00000
  Ac5 Ac 0.54958 0.67659 0.31864 1.00000
  Ac6 Ac 0.61304 0.91636 0.87446 1.00000
  Ac7 Ac 0.38048 0.32473 0.47870 1.00000
  Ac8 Ac 0.87076 0.56283 0.31434 1.00000
  Ce1 Ce 0.13724 0.55044 0.60253 1.00000
  Pr1 Pr 0.09488 0.31894 0.15892 1.00000
  Pr2 Pr 0.91407 0.93839 0.21434 1.00000
  Pr3 Pr 0.90690 0.75052 0.77142 1.00000
  Pr4 Pr 0.32196 0.89553 0.52372 1.00000
  Pr5 Pr 0.34798 0.12089 0.98139 1.00000
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