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Pr2SmAs3

Alexandria ALEX

Alex-ID: agm013049385 · Space group: Immm (#71)

Basic Information

Formula
Pr2SmAs3
Alex-ID
agm013049385
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
166.07
ų
Cell a
7.4109
Å
Cell b
7.4109
Å
Cell c
7.4109
Å
α angle
146.48
°
β angle
131.78
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SmAs3
Pr
2.00 · 33.3%
Sm
1.00 · 16.7%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-1.5052
eV/atom
Corrected total energy
-37.2709
eV
Raw total energy
-37.2709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
0.6071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_480_spg12

Decomposition

SmAs PrAs

Computed at

2024-12-08 02:29:42

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: agm013049385).

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 agm013049385
data_agm013049385
_cell_length_a     7.41092
_cell_length_b     7.41092
_cell_length_c     7.41092
_cell_angle_alpha  146.48426
_cell_angle_beta   131.77936
_cell_angle_gamma  60.00014
_cell_volume       166.06548
_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 0.16710 0.16710 0.00000 1.00000
  Pr2 Pr 0.83290 0.83290 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  As1 As 0.00000 0.50000 0.50000 1.00000
  As2 As 0.66372 0.16372 0.50000 1.00000
  As3 As 0.33628 0.83628 0.50000 1.00000
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