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Pm8Mg4Ru

Alexandria ALEX

Alex-ID: agm098003612 · Space group: Pm (#6)

Basic Information

Formula
Pm8Mg4Ru
Alex-ID
agm098003612
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
390.31
ų
Cell a
3.7009
Å
Cell b
10.4019
Å
Cell c
11.3834
Å
α angle
62.96
°
β angle
90.06
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Mg4Ru
Pm
8.00 · 61.5%
Mg
4.00 · 30.8%
Ru
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1331
eV/atom
Formation energy
-0.0057
eV/atom
Corrected total energy
-53.7330
eV
Raw total energy
-53.7330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
15.5071
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C8_1756_spg8

Decomposition

PmMg Pm4MgRu Pm

Computed at

2025-06-16 16:24:39

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: agm098003612).

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 agm098003612
data_agm098003612
_cell_length_a     3.70086
_cell_length_b     10.40185
_cell_length_c     11.38343
_cell_angle_alpha  62.95905
_cell_angle_beta   90.06359
_cell_angle_gamma  90.01511
_cell_volume       390.30906
_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 0.88395 0.11781 0.15984 1.00000
  Pm2 Pm 0.88365 0.72512 0.15611 1.00000
  Pm3 Pm 0.87809 0.65731 0.67691 1.00000
  Pm4 Pm 0.38734 0.19354 0.62149 1.00000
  Pm5 Pm 0.38423 0.80374 0.39397 1.00000
  Pm6 Pm 0.38787 0.34885 0.29769 1.00000
  Pm7 Pm 0.38249 0.33996 0.84717 1.00000
  Pm8 Pm 0.38247 0.81668 0.83806 1.00000
  Mg1 Mg 0.88466 0.04860 0.90117 1.00000
  Mg2 Mg 0.88659 0.49786 0.00541 1.00000
  Mg3 Mg 0.88776 0.48653 0.49230 1.00000
  Mg4 Mg 0.88731 0.01685 0.50159 1.00000
  Ru1 Ru 0.38360 0.94715 0.10829 1.00000
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