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Pm5Sm6Mg

Alexandria ALEX

Alex-ID: agm006114313 · Space group: Cmmm (#65)

Basic Information

Formula
Pm5Sm6Mg
Alex-ID
agm006114313
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
398.64
ų
Cell a
5.1101
Å
Cell b
8.0618
Å
Cell c
11.4116
Å
α angle
81.84
°
β angle
63.39
°
γ angle
71.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Sm6Mg
Mg
1.00 · 8.3%
Sm
6.00 · 50.0%
Pm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
0.0182
eV/atom
Corrected total energy
-53.4705
eV
Raw total energy
-53.4705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_51_spg65

Decomposition

PmSmMg2 PmSm2 Pm

Computed at

2023-09-01 03:11:34.221022

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: agm006114313).

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 agm006114313
data_agm006114313
_cell_length_a     5.11015
_cell_length_b     8.06179
_cell_length_c     11.41156
_cell_angle_alpha  81.83737
_cell_angle_beta   63.38539
_cell_angle_gamma  71.52225
_cell_volume       398.63925
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.58707 0.33281 0.24646 1.00000
  Sm2 Sm 0.08012 0.33281 0.75354 1.00000
  Sm3 Sm 0.74821 0.00000 0.75191 1.00000
  Sm4 Sm 0.25179 1.00000 0.24809 1.00000
  Sm5 Sm 0.91988 0.66719 0.24646 1.00000
  Sm6 Sm 0.41293 0.66719 0.75354 1.00000
  Pm1 Pm 0.16674 0.66652 0.50000 1.00000
  Pm2 Pm 0.33321 0.33359 0.00000 1.00000
  Pm3 Pm 0.50000 0.00000 0.50000 1.00000
  Pm4 Pm 0.66679 0.66641 1.00000 1.00000
  Pm5 Pm 0.83326 0.33348 0.50000 1.00000
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