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Ac3PrRu

Alexandria ALEX

Alex-ID: agm005823964 · Space group: C2/m (#12)

Basic Information

Formula
Ac3PrRu
Alex-ID
agm005823964
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.92
ų
Cell a
7.9073
Å
Cell b
7.9073
Å
Cell c
7.9151
Å
α angle
111.27
°
β angle
111.53
°
γ angle
105.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3PrRu
Ac
6.00 · 60.0%
Pr
2.00 · 20.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.1382
eV/atom
Corrected total energy
-54.1519
eV
Raw total energy
-54.1519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
9.5915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5112_spg46

Decomposition

Pr5Ru2 Ac4Ru Pr

Computed at

2023-07-05 15:47:50.678383

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: agm005823964).

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 agm005823964
data_agm005823964
_cell_length_a     7.90734
_cell_length_b     7.90734
_cell_length_c     7.91512
_cell_angle_alpha  111.26673
_cell_angle_beta   111.53282
_cell_angle_gamma  105.63681
_cell_volume       379.91870
_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 0.83088 0.04356 0.28530 1.00000
  Ac2 Ac 0.24173 0.45441 0.28530 1.00000
  Ac3 Ac 0.75827 0.54559 0.71470 1.00000
  Ac4 Ac 0.70740 0.45661 0.16401 1.00000
  Ac5 Ac 0.16912 0.95644 0.71470 1.00000
  Ac6 Ac 0.29260 0.54339 0.83599 1.00000
  Pr1 Pr 0.70111 0.03898 0.74009 1.00000
  Pr2 Pr 0.29889 0.96102 0.25991 1.00000
  Ru1 Ru 0.58686 0.75076 0.33761 1.00000
  Ru2 Ru 0.41314 0.24924 0.66239 1.00000
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