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Pr3SmAs4

Alexandria ALEX

Alex-ID: agm092809504 · Space group: Pmmm (#47)

Basic Information

Formula
Pr3SmAs4
Alex-ID
agm092809504
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
222.58
ų
Cell a
4.2880
Å
Cell b
6.0575
Å
Cell c
8.5694
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3SmAs4
Pr
3.00 · 37.5%
Sm
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.5031
eV/atom
Corrected total energy
-49.6984
eV
Raw total energy
-49.6984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
1.2039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_331_spg123

Decomposition

SmAs PrAs

Computed at

2025-06-30 14:47:49

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: agm092809504).

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 agm092809504
data_agm092809504
_cell_length_a     4.28795
_cell_length_b     6.05754
_cell_length_c     8.56937
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.58493
_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
  Pr1 Pr 0.50000 0.50000 0.74902 1.00000
  Pr2 Pr 0.50000 0.50000 0.25098 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  As1 As 0.50000 0.00000 0.74599 1.00000
  As2 As 0.50000 0.00000 0.25401 1.00000
  As3 As 0.00000 0.50000 0.50000 1.00000
  As4 As 0.00000 0.50000 0.00000 1.00000
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