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Pm3As2Ru

Alexandria ALEX

Alex-ID: agm033290732 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Pm3As2Ru
Alex-ID
agm033290732
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
582.88
ų
Cell a
4.2850
Å
Cell b
11.5583
Å
Cell c
11.7689
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3As2Ru
Pm
12.00 · 50.0%
As
8.00 · 33.3%
Ru
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0978
eV/atom
Formation energy
-0.9927
eV/atom
Corrected total energy
-155.1315
eV
Raw total energy
-155.1314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0899
eV
DOS at Fermi level
17.9590
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_315_spg62

Decomposition

Pm5Ru2 PmAs PmRu2

Computed at

2025-04-13 12:53:15

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: agm033290732).

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 agm033290732
data_agm033290732
_cell_length_a     4.28498
_cell_length_b     11.55833
_cell_length_c     11.76888
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       582.88024
_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 0.25000 0.37013 0.55294 1.00000
  Pm2 Pm 0.75000 0.62987 0.44706 1.00000
  Pm3 Pm 0.75000 0.87013 0.94706 1.00000
  Pm4 Pm 0.25000 0.12987 0.05294 1.00000
  Pm5 Pm 0.25000 0.69881 0.72197 1.00000
  Pm6 Pm 0.75000 0.30119 0.27803 1.00000
  Pm7 Pm 0.75000 0.19881 0.77803 1.00000
  Pm8 Pm 0.25000 0.80119 0.22197 1.00000
  Pm9 Pm 0.25000 0.44349 0.88080 1.00000
  Pm10 Pm 0.75000 0.55651 0.11920 1.00000
  Pm11 Pm 0.75000 0.94349 0.61920 1.00000
  Pm12 Pm 0.25000 0.05651 0.38080 1.00000
  As1 As 0.25000 0.68587 0.98647 1.00000
  As2 As 0.75000 0.31413 0.01353 1.00000
  As3 As 0.75000 0.18587 0.51353 1.00000
  As4 As 0.25000 0.81413 0.48647 1.00000
  As5 As 0.25000 0.99747 0.81037 1.00000
  As6 As 0.75000 0.00253 0.18963 1.00000
  As7 As 0.75000 0.49747 0.68963 1.00000
  As8 As 0.25000 0.50253 0.31037 1.00000
  Ru1 Ru 0.25000 0.13369 0.63165 1.00000
  Ru2 Ru 0.75000 0.86631 0.36835 1.00000
  Ru3 Ru 0.75000 0.63369 0.86835 1.00000
  Ru4 Ru 0.25000 0.36631 0.13165 1.00000
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