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Pm(Sm2Sc)2

Alexandria ALEX

Alex-ID: agm005990097 · Space group: C2/m (#12)

Basic Information

Formula
Pm(Sm2Sc)2
Alex-ID
agm005990097
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
439.36
ų
Cell a
8.4187
Å
Cell b
9.1654
Å
Cell c
15.5321
Å
α angle
88.99
°
β angle
82.47
°
γ angle
156.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Sm2Sc)2
Pm
2.00 · 14.3%
Sm
8.00 · 57.1%
Sc
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
0.0580
eV/atom
Corrected total energy
-71.8031
eV
Raw total energy
-71.8031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
21.5600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3255_spg12

Decomposition

PmSm2 Sm Sc

Computed at

2023-10-16 09:51:58

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: agm005990097).

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 agm005990097
data_agm005990097
_cell_length_a     8.41874
_cell_length_b     9.16544
_cell_length_c     15.53210
_cell_angle_alpha  88.98793
_cell_angle_beta   82.46585
_cell_angle_gamma  156.72403
_cell_volume       439.35833
_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 0.74447 0.07609 0.28189 1.00000
  Pm2 Pm 0.25553 0.92391 0.71811 1.00000
  Sm1 Sm 0.34321 0.39740 0.40158 1.00000
  Sm2 Sm 0.27821 0.82239 0.11850 1.00000
  Sm3 Sm 0.68310 0.32477 0.44976 1.00000
  Sm4 Sm 0.27298 0.47546 0.01632 1.00000
  Sm5 Sm 0.72702 0.52454 0.98368 1.00000
  Sm6 Sm 0.31690 0.67523 0.55024 1.00000
  Sm7 Sm 0.72179 0.17761 0.88150 1.00000
  Sm8 Sm 0.65679 0.60260 0.59842 1.00000
  Sc1 Sc 0.24649 0.25294 0.83156 1.00000
  Sc2 Sc 0.67579 0.91621 0.72273 1.00000
  Sc3 Sc 0.75351 0.74706 0.16844 1.00000
  Sc4 Sc 0.32421 0.08379 0.27727 1.00000
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