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Ac(PmRu)4

Alexandria ALEX

Alex-ID: agm003592123 · Space group: P4_2/n (#86)

Basic Information

Formula
Ac(PmRu)4
Alex-ID
agm003592123
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
471.54
ų
Cell a
5.6549
Å
Cell b
9.1315
Å
Cell c
9.1315
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(PmRu)4
Ac
2.00 · 11.1%
Pm
8.00 · 44.4%
Ru
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2415
eV/atom
Formation energy
0.0256
eV/atom
Corrected total energy
-119.9669
eV
Raw total energy
-119.9669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
24.5461
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB4C4_233_spg86

Decomposition

PmRu2 Pm5Ru2 Ac2Ru

Computed at

2022-04-05 23:17:25.042070

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: agm003592123).

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 agm003592123
data_agm003592123
_cell_length_a     5.65494
_cell_length_b     9.13155
_cell_length_c     9.13155
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       471.53821
_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 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.38483 0.32019 0.91860 1.00000
  Pm2 Pm 0.88483 0.58140 0.82019 1.00000
  Pm3 Pm 0.38483 0.67981 0.08140 1.00000
  Pm4 Pm 0.11517 0.17981 0.58140 1.00000
  Pm5 Pm 0.61517 0.91860 0.67981 1.00000
  Pm6 Pm 0.11517 0.82019 0.41860 1.00000
  Pm7 Pm 0.88483 0.41860 0.17981 1.00000
  Pm8 Pm 0.61517 0.08140 0.32019 1.00000
  Ru1 Ru 0.62452 0.77064 0.36792 1.00000
  Ru2 Ru 0.62452 0.22936 0.63208 1.00000
  Ru3 Ru 0.12452 0.86792 0.72936 1.00000
  Ru4 Ru 0.87548 0.27064 0.86792 1.00000
  Ru5 Ru 0.87548 0.72936 0.13208 1.00000
  Ru6 Ru 0.37548 0.36792 0.22936 1.00000
  Ru7 Ru 0.37548 0.63208 0.77064 1.00000
  Ru8 Ru 0.12452 0.13208 0.27064 1.00000
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