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PaMnAl

Alexandria ALEX

Alex-ID: agm005677004 · Space group: P2_1/c (#14)

Basic Information

Formula
PaMnAl
Alex-ID
agm005677004
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
231.08
ų
Cell a
6.1737
Å
Cell b
5.5167
Å
Cell c
6.7849
Å
α angle
90.00
°
β angle
90.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaMnAl
Pa
4.00 · 33.3%
Mn
4.00 · 33.3%
Al
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-0.3065
eV/atom
Corrected total energy
-93.3326
eV
Raw total energy
-93.3326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0889
eV
DOS at Fermi level
6.5705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7519_spg14

Decomposition

PaMnAl

Computed at

2023-06-19 07:59:00.597391

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: agm005677004).

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 agm005677004
data_agm005677004
_cell_length_a     6.17371
_cell_length_b     5.51672
_cell_length_c     6.78485
_cell_angle_alpha  90.00000
_cell_angle_beta   90.19401
_cell_angle_gamma  90.00000
_cell_volume       231.08133
_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
  Pa1 Pa 0.78876 0.64077 0.38455 1.00000
  Pa2 Pa 0.21124 0.35923 0.61545 1.00000
  Pa3 Pa 0.28876 0.85923 0.88455 1.00000
  Pa4 Pa 0.71124 0.14077 0.11545 1.00000
  Mn1 Mn 0.96000 0.15048 0.35162 1.00000
  Mn2 Mn 0.46000 0.34952 0.85162 1.00000
  Mn3 Mn 0.04000 0.84952 0.64838 1.00000
  Mn4 Mn 0.54000 0.65048 0.14838 1.00000
  Al1 Al 0.79328 0.62839 0.86317 1.00000
  Al2 Al 0.20672 0.37161 0.13683 1.00000
  Al3 Al 0.70672 0.12839 0.63683 1.00000
  Al4 Al 0.29328 0.87161 0.36317 1.00000
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