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HEAS Data Platform · Materials Science Database

Pm2Sm9Sc

Alexandria ALEX

Alex-ID: agm005877183 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm2Sm9Sc
Alex-ID
agm005877183
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
396.36
ų
Cell a
5.0954
Å
Cell b
5.0954
Å
Cell c
15.2661
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm9Sc
Pm
2.00 · 16.7%
Sm
9.00 · 75.0%
Sc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
0.0310
eV/atom
Corrected total energy
-57.9728
eV
Raw total energy
-57.9728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.4851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

PmSm2 Sm Sc

Computed at

2023-07-24 14:02:29.477721

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: agm005877183).

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 agm005877183
data_agm005877183
_cell_length_a     5.09542
_cell_length_b     5.09542
_cell_length_c     15.26611
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       396.35828
_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 0.00000 0.00000 0.33040 1.00000
  Pm2 Pm 0.00000 0.00000 0.66960 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.33042 1.00000
  Sm3 Sm 0.50000 0.50000 0.66958 1.00000
  Sm4 Sm 0.50000 0.00000 0.16102 1.00000
  Sm5 Sm 0.50000 0.00000 0.50000 1.00000
  Sm6 Sm 0.50000 0.00000 0.83898 1.00000
  Sm7 Sm 0.00000 0.50000 0.16102 1.00000
  Sm8 Sm 0.00000 0.50000 0.50000 1.00000
  Sm9 Sm 0.00000 0.50000 0.83898 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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