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PmScRu

Alexandria ALEX

Alex-ID: agm017298513 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PmScRu
Alex-ID
agm017298513
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
137.55
ų
Cell a
4.3052
Å
Cell b
4.3052
Å
Cell c
7.4212
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmScRu
Pm
2.00 · 33.3%
Sc
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
-0.3513
eV/atom
Corrected total energy
-42.8237
eV
Raw total energy
-42.8237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1337
eV
DOS at Fermi level
2.5646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_600_spg11

Decomposition

Pm3Ru Sc3Ru2

Computed at

2025-04-15 02:48:59

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: agm017298513).

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 agm017298513
data_agm017298513
_cell_length_a     4.30519
_cell_length_b     4.30519
_cell_length_c     7.42120
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       137.54934
_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
  Pm1 Pm 0.00000 0.50000 0.14164 1.00000
  Pm2 Pm 0.50000 0.00000 0.85836 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.50000 0.73148 1.00000
  Ru2 Ru 0.50000 0.00000 0.26852 1.00000
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