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PmPa2As3

Alexandria ALEX

Alex-ID: agm040054443 · Space group: Immm (#71)

Basic Information

Formula
PmPa2As3
Alex-ID
agm040054443
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
149.80
ų
Cell a
7.1700
Å
Cell b
7.1700
Å
Cell c
7.1700
Å
α angle
146.58
°
β angle
131.87
°
γ angle
59.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPa2As3
Pm
1.00 · 16.7%
Pa
2.00 · 33.3%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-1.2021
eV/atom
Corrected total energy
-44.9093
eV
Raw total energy
-44.9093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
7.3696
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_1109_spg44

Decomposition

Pm5PaAs6 PaAs

Computed at

2025-04-15 04:06:04

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: agm040054443).

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 agm040054443
data_agm040054443
_cell_length_a     7.17001
_cell_length_b     7.17001
_cell_length_c     7.17001
_cell_angle_alpha  146.58120
_cell_angle_beta   131.87194
_cell_angle_gamma  59.85864
_cell_volume       149.80444
_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 0.00000 0.50000 1.00000
  Pa1 Pa 0.83569 0.33569 0.50000 1.00000
  Pa2 Pa 0.16431 0.66431 0.50000 1.00000
  As1 As 0.67219 0.67219 0.00000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.32781 0.32781 0.00000 1.00000
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