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PmSm3C2

Alexandria ALEX

Alex-ID: agm005692086 · Space group: C2/m (#12)

Basic Information

Formula
PmSm3C2
Alex-ID
agm005692086
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.53
ų
Cell a
3.6576
Å
Cell b
8.6031
Å
Cell c
9.9829
Å
α angle
89.89
°
β angle
79.44
°
γ angle
77.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm3C2
Pm
2.00 · 16.7%
Sm
6.00 · 50.0%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1555
eV/atom
Corrected total energy
-76.6040
eV
Raw total energy
-76.6040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
8.7241
Total magnetisation
0.4084
μB

Additional Information

Prototype ID

AB2C3_993_spg12

Decomposition

PmSm3C2

Computed at

2023-08-07 08:41:59.500128

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: agm005692086).

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 agm005692086
data_agm005692086
_cell_length_a     3.65756
_cell_length_b     8.60314
_cell_length_c     9.98294
_cell_angle_alpha  89.89152
_cell_angle_beta   79.44435
_cell_angle_gamma  77.72693
_cell_volume       301.52967
_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 0.44115 0.41586 0.70184 1.00000
  Pm2 Pm 0.55885 0.58414 0.29816 1.00000
  Sm1 Sm 0.05891 0.08343 0.79874 1.00000
  Sm2 Sm 0.94109 0.91657 0.20126 1.00000
  Sm3 Sm 0.69156 0.66555 0.95132 1.00000
  Sm4 Sm 0.30844 0.33445 0.04868 1.00000
  Sm5 Sm 0.80897 0.83455 0.54751 1.00000
  Sm6 Sm 0.19103 0.16545 0.45249 1.00000
  C1 C 0.87495 0.37382 0.87628 1.00000
  C2 C 0.12505 0.62618 0.12372 1.00000
  C3 C 0.62546 0.12366 0.62541 1.00000
  C4 C 0.37454 0.87634 0.37459 1.00000
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