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Ac5Pr2

Alexandria ALEX

Alex-ID: agm003288902 · Space group: R-3m (#166)

Basic Information

Formula
Ac5Pr2
Alex-ID
agm003288902
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
299.04
ų
Cell a
6.2735
Å
Cell b
6.2735
Å
Cell c
9.4920
Å
α angle
70.70
°
β angle
70.70
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Pr2
Ac
5.00 · 71.4%
Pr
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
0.1320
eV/atom
Corrected total energy
-29.1864
eV
Raw total energy
-29.1864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6029
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B5_6_spg166

Decomposition

Pr Ac

Computed at

2022-01-15 20:51:49.932191

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: agm003288902).

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 agm003288902
data_agm003288902
_cell_length_a     6.27348
_cell_length_b     6.27348
_cell_length_c     9.49201
_cell_angle_alpha  70.70323
_cell_angle_beta   70.70323
_cell_angle_gamma  60.00000
_cell_volume       299.04423
_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 0.07718 0.07718 0.76846 1.00000
  Ac2 Ac 0.77014 0.77014 0.68957 1.00000
  Ac3 Ac 0.50000 0.50000 0.50000 1.00000
  Ac4 Ac 0.22986 0.22986 0.31043 1.00000
  Ac5 Ac 0.92282 0.92282 0.23154 1.00000
  Pr1 Pr 0.63704 0.63704 0.08888 1.00000
  Pr2 Pr 0.36296 0.36296 0.91112 1.00000
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