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AcPmRu

Alexandria ALEX

Alex-ID: agm005666753 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
AcPmRu
Alex-ID
agm005666753
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
195.40
ų
Cell a
4.2745
Å
Cell b
7.3644
Å
Cell c
6.6553
Å
α angle
111.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPmRu
Ac
2.00 · 33.3%
Pm
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-0.1431
eV/atom
Corrected total energy
-37.1284
eV
Raw total energy
-37.1284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1666
eV
DOS at Fermi level
2.4827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6091_spg1

Decomposition

PmRu2 Pm5Ru2 Ac2Ru

Computed at

2023-06-18 08:33:32.127488

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: agm005666753).

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 agm005666753
data_agm005666753
_cell_length_a     4.27455
_cell_length_b     7.36441
_cell_length_c     6.65526
_cell_angle_alpha  111.14025
_cell_angle_beta   89.99949
_cell_angle_gamma  90.00002
_cell_volume       195.40497
_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 0.30309 0.76471 0.81500 1.00000
  Ac2 Ac 0.30309 0.27321 0.30644 1.00000
  Pm1 Pm 0.80310 0.77772 0.33690 1.00000
  Pm2 Pm 0.80310 0.26019 0.78456 1.00000
  Ru1 Ru 0.30312 0.01894 0.56072 1.00000
  Ru2 Ru 0.80310 0.51894 0.56070 1.00000
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