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Pm8Sm2Al

Alexandria ALEX

Alex-ID: agm005992615 · Space group: Immm (#71)

Basic Information

Formula
Pm8Sm2Al
Alex-ID
agm005992615
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
369.69
ų
Cell a
5.5612
Å
Cell b
7.6273
Å
Cell c
9.9116
Å
α angle
112.63
°
β angle
106.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Sm2Al
Pm
8.00 · 72.7%
Sm
2.00 · 18.2%
Al
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1019
eV/atom
Formation energy
0.0282
eV/atom
Corrected total energy
-50.8869
eV
Raw total energy
-50.8869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4294
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

PmSm2 Pm PmAl

Computed at

2023-09-24 15:52:34

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: agm005992615).

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 agm005992615
data_agm005992615
_cell_length_a     5.56117
_cell_length_b     7.62725
_cell_length_c     9.91164
_cell_angle_alpha  112.62862
_cell_angle_beta   106.29223
_cell_angle_gamma  90.00000
_cell_volume       369.69437
_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 0.63203 0.86330 0.26406 1.00000
  Pm2 Pm 0.36798 0.59922 0.73595 1.00000
  Pm3 Pm 0.17881 0.17883 0.35763 1.00000
  Pm4 Pm 1.00000 0.24764 0.99999 1.00000
  Pm5 Pm 0.82119 0.82117 0.64237 1.00000
  Pm6 Pm 0.63202 0.40078 0.26405 1.00000
  Pm7 Pm 0.36797 0.13670 0.73594 1.00000
  Pm8 Pm 0.00000 0.75236 0.00001 1.00000
  Sm1 Sm 0.19247 0.69248 0.38495 1.00000
  Sm2 Sm 0.80753 0.30752 0.61505 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
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