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Pm6SmMg2

Alexandria ALEX

Alex-ID: agm005646484 · Space group: C2/m (#12)

Basic Information

Formula
Pm6SmMg2
Alex-ID
agm005646484
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.86
ų
Cell a
3.4938
Å
Cell b
8.6534
Å
Cell c
10.2352
Å
α angle
78.10
°
β angle
80.17
°
γ angle
78.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6SmMg2
Pm
6.00 · 66.7%
Sm
1.00 · 11.1%
Mg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1571
eV/atom
Formation energy
0.1085
eV/atom
Corrected total energy
-35.4396
eV
Raw total energy
-35.4396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
14.6763
Total magnetisation
0.4596
μB

Additional Information

Prototype ID

AB2C6_669_spg12

Decomposition

PmSmMg2 Pm

Computed at

2023-07-08 16:01:48.003559

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: agm005646484).

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 agm005646484
data_agm005646484
_cell_length_a     3.49385
_cell_length_b     8.65342
_cell_length_c     10.23517
_cell_angle_alpha  78.10030
_cell_angle_beta   80.17282
_cell_angle_gamma  78.35322
_cell_volume       293.86193
_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 0.77169 0.34656 0.11006 1.00000
  Pm2 Pm 0.22831 0.65344 0.88994 1.00000
  Pm3 Pm 0.37431 0.69782 0.55357 1.00000
  Pm4 Pm 0.05052 0.64935 0.24961 1.00000
  Pm5 Pm 0.94948 0.35065 0.75039 1.00000
  Pm6 Pm 0.62569 0.30218 0.44643 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.34344 0.01588 0.29724 1.00000
  Mg2 Mg 0.65656 0.98412 0.70276 1.00000
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