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PrSm2As3

Alexandria ALEX

Alex-ID: agm034649301 · Space group: I4/mmm (#139)

Basic Information

Formula
PrSm2As3
Alex-ID
agm034649301
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
162.45
ų
Cell a
9.4962
Å
Cell b
9.4962
Å
Cell c
9.4962
Å
α angle
154.16
°
β angle
154.16
°
γ angle
36.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm2As3
Pr
1.00 · 16.7%
Sm
2.00 · 33.3%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.5136
eV/atom
Corrected total energy
-37.2615
eV
Raw total energy
-37.2615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
0.9602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

SmAs PrAs

Computed at

2025-01-22 05:40:34

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: agm034649301).

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 agm034649301
data_agm034649301
_cell_length_a     9.49624
_cell_length_b     9.49624
_cell_length_c     9.49624
_cell_angle_alpha  154.16123
_cell_angle_beta   154.16123
_cell_angle_gamma  36.86531
_cell_volume       162.44560
_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 0.00000 1.00000
  Sm1 Sm 0.16700 0.16700 0.00000 1.00000
  Sm2 Sm 0.83300 0.83300 0.00000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.33189 0.33189 0.00000 1.00000
  As3 As 0.66811 0.66811 0.00000 1.00000
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