Navigation

HEAS Data Platform · Materials Science Database

Pm3(SmSc)2

Alexandria ALEX

Alex-ID: agm005552201 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(SmSc)2
Alex-ID
agm005552201
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.90
ų
Cell a
4.9957
Å
Cell b
6.0821
Å
Cell c
7.9491
Å
α angle
97.59
°
β angle
90.00
°
γ angle
114.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(SmSc)2
Pm
3.00 · 42.9%
Sm
2.00 · 28.6%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
0.0458
eV/atom
Corrected total energy
-36.0414
eV
Raw total energy
-36.0414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_196_spg12

Decomposition

Pm PmSm2 Sc

Computed at

2023-06-09 19:32:58.245395

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: agm005552201).

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 agm005552201
data_agm005552201
_cell_length_a     4.99570
_cell_length_b     6.08206
_cell_length_c     7.94910
_cell_angle_alpha  97.58906
_cell_angle_beta   90.00002
_cell_angle_gamma  114.24827
_cell_volume       217.89560
_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 0.00000 1.00000
  Pm2 Pm 0.71447 0.42894 0.14320 1.00000
  Pm3 Pm 0.28553 0.57106 0.85680 1.00000
  Sm1 Sm 0.85965 0.71930 0.57119 1.00000
  Sm2 Sm 0.14035 0.28070 0.42881 1.00000
  Sc1 Sc 0.57182 0.14364 0.70734 1.00000
  Sc2 Sc 0.42818 0.85636 0.29266 1.00000
Get direct link