Navigation

HEAS Data Platform · Materials Science Database

Pr3AsP2

Alexandria ALEX

Alex-ID: agm005653152 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr3AsP2
Alex-ID
agm005653152
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
161.72
ų
Cell a
4.2405
Å
Cell b
4.2406
Å
Cell c
9.4801
Å
α angle
102.93
°
β angle
102.93
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3AsP2
Pr
3.00 · 50.0%
As
1.00 · 16.7%
P
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.5041
eV/atom
Corrected total energy
-38.8459
eV
Raw total energy
-38.8459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
0.7945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

PrAs PrP

Computed at

2023-08-24 06:15:04.342728

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: agm005653152).

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 agm005653152
data_agm005653152
_cell_length_a     4.24055
_cell_length_b     4.24055
_cell_length_c     9.48013
_cell_angle_alpha  102.92737
_cell_angle_beta   102.92749
_cell_angle_gamma  89.98448
_cell_volume       161.71957
_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 0.93410 0.93589 0.87396 1.00000
  Pr2 Pr 0.26529 0.26658 0.53596 1.00000
  Pr3 Pr 0.60329 0.60458 0.21196 1.00000
  As1 As 0.43409 0.43593 0.87396 1.00000
  P1 P 0.10094 0.10222 0.20727 1.00000
  P2 P 0.76764 0.76892 0.54065 1.00000
Get direct link