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PmPrAs2

Alexandria ALEX

Alex-ID: agm005666829 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
PmPrAs2
Alex-ID
agm005666829
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
220.65
ų
Cell a
6.0406
Å
Cell b
6.0406
Å
Cell c
7.4033
Å
α angle
114.08
°
β angle
114.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPrAs2
Pm
2.00 · 25.0%
Pr
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-1.5131
eV/atom
Corrected total energy
-49.7719
eV
Raw total energy
-49.7719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_56_spg141

Decomposition

PmPr3As4 Pm3PrAs4

Computed at

2023-07-11 19:05:45.656131

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: agm005666829).

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 agm005666829
data_agm005666829
_cell_length_a     6.04062
_cell_length_b     6.04062
_cell_length_c     7.40334
_cell_angle_alpha  114.07713
_cell_angle_beta   114.07712
_cell_angle_gamma  90.00000
_cell_volume       220.64542
_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
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.25000 0.75000 0.50000 1.00000
  Pr1 Pr 0.75000 0.25000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  As1 As 0.74837 0.74837 0.49674 1.00000
  As2 As 0.49837 0.99837 0.99674 1.00000
  As3 As 0.25163 0.25163 0.50326 1.00000
  As4 As 0.00163 0.50163 0.00326 1.00000
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