Navigation

HEAS Data Platform · Materials Science Database

Pr(PaAs2)2

Alexandria ALEX

Alex-ID: agm003454666 · Space group: Cmcm (#63)

Basic Information

Formula
Pr(PaAs2)2
Alex-ID
agm003454666
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
377.24
ų
Cell a
4.1332
Å
Cell b
7.1169
Å
Cell c
13.4018
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(PaAs2)2
Pr
2.00 · 14.3%
Pa
4.00 · 28.6%
As
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1816
eV/atom
Formation energy
-0.9682
eV/atom
Corrected total energy
-98.3140
eV
Raw total energy
-98.3140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1406
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

Pa3As4 PaAs2 Pr5PaAs6

Computed at

2022-02-16 01:44:49.256304

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: agm003454666).

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 agm003454666
data_agm003454666
_cell_length_a     4.13324
_cell_length_b     7.11690
_cell_length_c     13.40182
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.88084
_cell_volume       377.23959
_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 0.61254 0.22508 0.75000 1.00000
  Pr2 Pr 0.38746 0.77492 0.25000 1.00000
  Pa1 Pa 0.13125 0.26250 0.43704 1.00000
  Pa2 Pa 0.86875 0.73750 0.93704 1.00000
  Pa3 Pa 0.13125 0.26250 0.06296 1.00000
  Pa4 Pa 0.86875 0.73750 0.56296 1.00000
  As1 As 0.76515 0.53030 0.12327 1.00000
  As2 As 0.76515 0.53030 0.37673 1.00000
  As3 As 0.23485 0.46970 0.87673 1.00000
  As4 As 0.23485 0.46970 0.62327 1.00000
  As5 As 0.95271 0.90543 0.75000 1.00000
  As6 As 0.04729 0.09457 0.25000 1.00000
  As7 As 0.50000 0.00000 0.00000 1.00000
  As8 As 0.50000 0.00000 0.50000 1.00000
Get direct link