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Pr3SbAs2

Alexandria ALEX

Alex-ID: agm033077288 · Space group: C2/m (#12)

Basic Information

Formula
Pr3SbAs2
Alex-ID
agm033077288
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.62
ų
Cell a
7.6015
Å
Cell b
7.6015
Å
Cell c
7.6175
Å
α angle
80.43
°
β angle
99.57
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3SbAs2
Pr
6.00 · 50.0%
Sb
2.00 · 16.7%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-1.3775
eV/atom
Corrected total energy
-72.0763
eV
Raw total energy
-72.0763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1616
eV
DOS at Fermi level
1.9030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

PrSb PrAs

Computed at

2025-04-15 03:59:15

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: agm033077288).

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 agm033077288
data_agm033077288
_cell_length_a     7.60154
_cell_length_b     7.60154
_cell_length_c     7.61755
_cell_angle_alpha  80.43323
_cell_angle_beta   99.56677
_cell_angle_gamma  60.02316
_cell_volume       359.62204
_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 0.08679 0.58899 0.26030 1.00000
  Pr2 Pr 0.23726 0.76274 0.74035 1.00000
  Pr3 Pr 0.91321 0.41101 0.73970 1.00000
  Pr4 Pr 0.58899 0.08679 0.73970 1.00000
  Pr5 Pr 0.41101 0.91321 0.26030 1.00000
  Pr6 Pr 0.76274 0.23726 0.25965 1.00000
  Sb1 Sb 0.33342 0.33342 0.00000 1.00000
  Sb2 Sb 0.66658 0.66658 0.00000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
  As3 As 0.83147 0.83147 0.50000 1.00000
  As4 As 0.16853 0.16853 0.50000 1.00000
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