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PaMnIr

Alexandria ALEX

Alex-ID: agm005697280 · Space group: Imma (#74)

Basic Information

Formula
PaMnIr
Alex-ID
agm005697280
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
103.52
ų
Cell a
5.1091
Å
Cell b
5.2641
Å
Cell c
5.2641
Å
α angle
62.70
°
β angle
60.97
°
γ angle
60.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaMnIr
Pa
2.00 · 33.3%
Mn
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-0.5360
eV/atom
Corrected total energy
-58.2745
eV
Raw total energy
-58.2745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
6.7250
Total magnetisation
4.0755
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Mn PaIr

Computed at

2023-06-17 20:32:49.917044

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: agm005697280).

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 agm005697280
data_agm005697280
_cell_length_a     5.10906
_cell_length_b     5.26406
_cell_length_c     5.26406
_cell_angle_alpha  62.69576
_cell_angle_beta   60.96935
_cell_angle_gamma  60.96935
_cell_volume       103.51753
_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 0.87397 0.37603 0.37603 1.00000
  Pa2 Pa 0.12603 0.62397 0.62397 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
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