Navigation

HEAS Data Platform · Materials Science Database

Pm3Mg3Ru2

Alexandria ALEX

Alex-ID: agm009367906 · Space group: Cmcm (#63)

Basic Information

Formula
Pm3Mg3Ru2
Alex-ID
agm009367906
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
413.75
ų
Cell a
6.6819
Å
Cell b
6.6819
Å
Cell c
17.1700
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Mg3Ru2
Pm
6.00 · 37.5%
Mg
6.00 · 37.5%
Ru
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0797
eV/atom
Formation energy
-0.1088
eV/atom
Corrected total energy
-76.9155
eV
Raw total energy
-76.9155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
10.8807
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

Pm2Mg3Ru2 PmMg3 Pm5Ru2

Computed at

2024-03-06 18:43:49.535945

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: agm009367906).

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 agm009367906
data_agm009367906
_cell_length_a     6.68195
_cell_length_b     6.68195
_cell_length_c     17.17004
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.33576
_cell_volume       413.75399
_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 0.16203 0.83797 0.92313 1.00000
  Pm2 Pm 0.83797 0.16203 0.42313 1.00000
  Pm3 Pm 0.16203 0.83797 0.57687 1.00000
  Pm4 Pm 0.83797 0.16203 0.07687 1.00000
  Pm5 Pm 0.37458 0.62542 0.75000 1.00000
  Pm6 Pm 0.62542 0.37458 0.25000 1.00000
  Mg1 Mg 0.43084 0.56916 0.92898 1.00000
  Mg2 Mg 0.56916 0.43084 0.42898 1.00000
  Mg3 Mg 0.43084 0.56916 0.57102 1.00000
  Mg4 Mg 0.56916 0.43084 0.07102 1.00000
  Mg5 Mg 0.65315 0.34685 0.75000 1.00000
  Mg6 Mg 0.34685 0.65315 0.25000 1.00000
  Ru1 Ru 0.19979 0.80021 0.36743 1.00000
  Ru2 Ru 0.80021 0.19979 0.86743 1.00000
  Ru3 Ru 0.19979 0.80021 0.13257 1.00000
  Ru4 Ru 0.80021 0.19979 0.63257 1.00000
Get direct link