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Pm6Mg2In

Alexandria ALEX

Alex-ID: agm003496751 · Space group: R3m (#160)

Basic Information

Formula
Pm6Mg2In
Alex-ID
agm003496751
Elements
3
Sites
9
Space group
R3m (#160)
Crystal system
trigonal
Volume
329.91
ų
Cell a
7.1864
Å
Cell b
7.1864
Å
Cell c
8.4631
Å
α angle
64.88
°
β angle
64.88
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Mg2In
Pm
6.00 · 66.7%
Mg
2.00 · 22.2%
In
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3744
eV/atom
Formation energy
0.2049
eV/atom
Corrected total energy
-32.6189
eV
Raw total energy
-32.6189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0642
Total magnetisation
0.2067
μB

Additional Information

Prototype ID

AB2C6_723_spg160

Decomposition

Pm2MgIn PmMg Pm

Computed at

2022-02-28 13:27:12.080528

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: agm003496751).

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 agm003496751
data_agm003496751
_cell_length_a     7.18643
_cell_length_b     7.18643
_cell_length_c     8.46305
_cell_angle_alpha  64.87614
_cell_angle_beta   64.87614
_cell_angle_gamma  60.00000
_cell_volume       329.90544
_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 0.76932 0.27142 0.68871 1.00000
  Pm2 Pm 0.27055 0.76932 0.68871 1.00000
  Pm3 Pm 0.27142 0.27055 0.68871 1.00000
  Pm4 Pm 0.06126 0.56836 0.31012 1.00000
  Pm5 Pm 0.06026 0.06126 0.31012 1.00000
  Pm6 Pm 0.56836 0.06026 0.31012 1.00000
  Mg1 Mg 0.77292 0.77292 0.68125 1.00000
  Mg2 Mg 0.55889 0.55889 0.32332 1.00000
  In1 In 0.33271 0.33271 0.00188 1.00000
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