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Sm2Pa3Co2

Alexandria ALEX

Alex-ID: agm009769031 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Pa3Co2
Alex-ID
agm009769031
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.25
ų
Cell a
5.9982
Å
Cell b
5.9982
Å
Cell c
8.6402
Å
α angle
68.86
°
β angle
68.86
°
γ angle
34.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Pa3Co2
Sm
2.00 · 28.6%
Pa
3.00 · 42.9%
Co
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-0.1745
eV/atom
Corrected total energy
-53.4125
eV
Raw total energy
-53.4125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

PaCo Sm Pa

Computed at

2024-05-09 13:20:02.003807

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: agm009769031).

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 agm009769031
data_agm009769031
_cell_length_a     5.99817
_cell_length_b     5.99817
_cell_length_c     8.64024
_cell_angle_alpha  68.85988
_cell_angle_beta   68.85988
_cell_angle_gamma  34.79994
_cell_volume       164.25220
_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
  Sm1 Sm 0.16232 0.16232 0.20507 1.00000
  Sm2 Sm 0.83768 0.83768 0.79493 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.37391 0.37391 0.43608 1.00000
  Pa3 Pa 0.62609 0.62609 0.56392 1.00000
  Co1 Co 0.11608 0.11608 0.78539 1.00000
  Co2 Co 0.88392 0.88392 0.21461 1.00000
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