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Pm3AgRu

Alexandria ALEX

Alex-ID: agm005791577 · Space group: Fmmm (#69)

Basic Information

Formula
Pm3AgRu
Alex-ID
agm005791577
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
264.99
ų
Cell a
6.1183
Å
Cell b
6.1183
Å
Cell c
8.4756
Å
α angle
102.02
°
β angle
102.02
°
γ angle
115.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3AgRu
Pm
6.00 · 60.0%
Ag
2.00 · 20.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.2458
eV/atom
Corrected total energy
-55.2164
eV
Raw total energy
-55.2164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
8.1255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6933_spg2

Decomposition

Pm5AgRu2 PmAg

Computed at

2023-07-05 14:54:26.701369

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: agm005791577).

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 agm005791577
data_agm005791577
_cell_length_a     6.11832
_cell_length_b     6.11832
_cell_length_c     8.47557
_cell_angle_alpha  102.02114
_cell_angle_beta   102.01655
_cell_angle_gamma  115.02910
_cell_volume       264.99258
_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 0.30903 0.80904 0.11807 1.00000
  Pm2 Pm 0.69097 0.19096 0.88193 1.00000
  Pm3 Pm 0.07672 0.20356 0.28028 1.00000
  Pm4 Pm 0.92328 0.79644 0.71972 1.00000
  Pm5 Pm 0.70354 0.57675 0.28029 1.00000
  Pm6 Pm 0.29646 0.42325 0.71971 1.00000
  Ag1 Ag 0.70849 0.20849 0.50000 1.00000
  Ag2 Ag 0.29151 0.79151 0.50000 1.00000
  Ru1 Ru 0.25001 0.25001 0.00000 1.00000
  Ru2 Ru 0.74999 0.74999 1.00000 1.00000
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