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Ac3Pr2

Alexandria ALEX

Alex-ID: agm005218232 · Space group: R-3c (#167)

Basic Information

Formula
Ac3Pr2
Alex-ID
agm005218232
Elements
2
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
437.94
ų
Cell a
7.5199
Å
Cell b
7.5199
Å
Cell c
9.9407
Å
α angle
67.78
°
β angle
67.78
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Pr2
Pr
4.00 · 40.0%
Ac
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2526
eV/atom
Formation energy
0.2526
eV/atom
Corrected total energy
-41.2599
eV
Raw total energy
-41.2599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_774_spg15

Decomposition

Pr Ac

Computed at

2022-09-23 00:52:54

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: agm005218232).

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 agm005218232
data_agm005218232
_cell_length_a     7.51994
_cell_length_b     7.51994
_cell_length_c     9.94069
_cell_angle_alpha  67.77527
_cell_angle_beta   67.77527
_cell_angle_gamma  60.00000
_cell_volume       437.94140
_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
  Pr1 Pr 0.80885 0.80885 0.57345 1.00000
  Pr2 Pr 0.30885 0.30885 0.07345 1.00000
  Pr3 Pr 0.19115 0.19115 0.42655 1.00000
  Pr4 Pr 0.69115 0.69115 0.92655 1.00000
  Ac1 Ac 0.22317 0.75000 0.75000 1.00000
  Ac2 Ac 0.75000 0.27683 0.75000 1.00000
  Ac3 Ac 0.27683 0.22317 0.75000 1.00000
  Ac4 Ac 0.25000 0.72317 0.25000 1.00000
  Ac5 Ac 0.72317 0.77683 0.25000 1.00000
  Ac6 Ac 0.77683 0.25000 0.25000 1.00000
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