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AcPm3Ru

Alexandria ALEX

Alex-ID: agm005823980 · Space group: C2/m (#12)

Basic Information

Formula
AcPm3Ru
Alex-ID
agm005823980
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
335.69
ų
Cell a
7.5956
Å
Cell b
7.5956
Å
Cell c
7.5829
Å
α angle
106.33
°
β angle
111.74
°
γ angle
110.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm3Ru
Ac
2.00 · 20.0%
Pm
6.00 · 60.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.1473
eV/atom
Corrected total energy
-56.7448
eV
Raw total energy
-56.7448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0380
eV
DOS at Fermi level
9.7943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5112_spg46

Decomposition

Pm3Ru Ac

Computed at

2023-07-05 15:47:55.138047

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: agm005823980).

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 agm005823980
data_agm005823980
_cell_length_a     7.59557
_cell_length_b     7.59557
_cell_length_c     7.58294
_cell_angle_alpha  106.33447
_cell_angle_beta   111.74273
_cell_angle_gamma  110.45065
_cell_volume       335.69084
_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 0.72032 0.05066 0.77098 1.00000
  Ac2 Ac 0.27968 0.94934 0.22902 1.00000
  Pm1 Pm 0.84244 0.05437 0.30466 1.00000
  Pm2 Pm 0.25028 0.46222 0.30466 1.00000
  Pm3 Pm 0.74972 0.53778 0.69534 1.00000
  Pm4 Pm 0.70072 0.45233 0.15305 1.00000
  Pm5 Pm 0.15756 0.94563 0.69534 1.00000
  Pm6 Pm 0.29928 0.54767 0.84695 1.00000
  Ru1 Ru 0.64852 0.74796 0.39648 1.00000
  Ru2 Ru 0.35148 0.25204 0.60352 1.00000
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