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PmGa3Ru2

Alexandria ALEX

Alex-ID: agm036201005 · Space group: C2/m (#12)

Basic Information

Formula
PmGa3Ru2
Alex-ID
agm036201005
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.94
ų
Cell a
8.3906
Å
Cell b
8.3906
Å
Cell c
10.2888
Å
α angle
76.35
°
β angle
103.65
°
γ angle
152.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmGa3Ru2
Pm
3.00 · 16.7%
Ga
9.00 · 50.0%
Ru
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0751
eV/atom
Formation energy
-0.4232
eV/atom
Corrected total energy
-104.7882
eV
Raw total energy
-104.7882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0564
eV
DOS at Fermi level
13.1872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1821_spg12

Decomposition

Pm2Ga9Ru5 PmGaRu Ru

Computed at

2025-04-14 01:44:33

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: agm036201005).

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 agm036201005
data_agm036201005
_cell_length_a     8.39056
_cell_length_b     8.39056
_cell_length_c     10.28877
_cell_angle_alpha  76.34861
_cell_angle_beta   103.65139
_cell_angle_gamma  152.63882
_cell_volume       322.93670
_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 0.85733 0.14267 0.29517 1.00000
  Pm2 Pm 0.14267 0.85733 0.70483 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.93488 0.06512 0.62893 1.00000
  Ga2 Ga 0.06512 0.93488 0.37107 1.00000
  Ga3 Ga 0.77603 0.22397 0.66264 1.00000
  Ga4 Ga 0.22397 0.77603 0.33736 1.00000
  Ga5 Ga 0.35901 0.64099 0.81366 1.00000
  Ga6 Ga 0.64099 0.35901 0.18634 1.00000
  Ga7 Ga 0.50000 0.50000 0.50000 1.00000
  Ga8 Ga 0.64020 0.35980 0.93462 1.00000
  Ga9 Ga 0.35980 0.64020 0.06538 1.00000
  Ru1 Ru 0.79111 0.20889 0.92043 1.00000
  Ru2 Ru 0.20889 0.79111 0.07957 1.00000
  Ru3 Ru 0.50465 0.49535 0.75850 1.00000
  Ru4 Ru 0.49535 0.50465 0.24150 1.00000
  Ru5 Ru 0.66172 0.33828 0.44890 1.00000
  Ru6 Ru 0.33828 0.66172 0.55110 1.00000
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