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PmPr4As5

Alexandria ALEX

Alex-ID: agm064034852 · Space group: I4/mmm (#139)

Basic Information

Formula
PmPr4As5
Alex-ID
agm064034852
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
279.88
ų
Cell a
15.4931
Å
Cell b
15.4931
Å
Cell c
15.4931
Å
α angle
164.08
°
β angle
164.08
°
γ angle
22.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr4As5
Pm
1.00 · 10.0%
Pr
4.00 · 40.0%
As
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-1.5045
eV/atom
Corrected total energy
-62.1786
eV
Raw total energy
-62.1786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

PmPr3As4 PrAs

Computed at

2024-12-20 20:13:31

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: agm064034852).

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 agm064034852
data_agm064034852
_cell_length_a     15.49308
_cell_length_b     15.49308
_cell_length_c     15.49308
_cell_angle_alpha  164.07611
_cell_angle_beta   164.07611
_cell_angle_gamma  22.59347
_cell_volume       279.88040
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.40046 0.40046 0.00000 1.00000
  Pr2 Pr 0.80026 0.80026 0.00000 1.00000
  Pr3 Pr 0.19974 0.19974 0.00000 1.00000
  Pr4 Pr 0.59954 0.59954 0.00000 1.00000
  As1 As 0.09913 0.09913 0.00000 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
  As3 As 0.90087 0.90087 0.00000 1.00000
  As4 As 0.30009 0.30009 0.00000 1.00000
  As5 As 0.69991 0.69991 0.00000 1.00000
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