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PmPaAsP

Alexandria ALEX

Alex-ID: agm005201191 · Space group: R3m (#160)

Basic Information

Formula
PmPaAsP
Alex-ID
agm005201191
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
98.94
ų
Cell a
4.0411
Å
Cell b
4.0411
Å
Cell c
7.3748
Å
α angle
90.00
°
β angle
105.90
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPaAsP
Pm
1.00 · 25.0%
Pa
1.00 · 25.0%
As
1.00 · 25.0%
P
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1685
eV/atom
Formation energy
-1.2581
eV/atom
Corrected total energy
-29.3411
eV
Raw total energy
-29.3411
eV

Electronic Structure

Indirect band gap
0.0606
eV
Direct band gap
0.1950
eV
DOS at Fermi level
1.1213
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_113_spg8

Decomposition

PmAs PaP

Computed at

2022-07-10 16:26:05.296483

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: agm005201191).

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 agm005201191
data_agm005201191
_cell_length_a     4.04110
_cell_length_b     4.04110
_cell_length_c     7.37482
_cell_angle_alpha  90.00182
_cell_angle_beta   105.90108
_cell_angle_gamma  119.99746
_cell_volume       98.94450
_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 0.95342 0.37470 0.34333 1.00000
  Pa1 Pa 0.31743 0.55667 0.88937 1.00000
  As1 As 0.48092 0.13839 0.63455 1.00000
  P1 P 0.12612 0.96104 0.10240 1.00000
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