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Pa6MnSb2

Alexandria ALEX

Alex-ID: agm097269786 · Space group: P4/mmm (#123)

Basic Information

Formula
Pa6MnSb2
Alex-ID
agm097269786
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
219.17
ų
Cell a
4.8200
Å
Cell b
4.8200
Å
Cell c
9.4339
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa6MnSb2
Pa
6.00 · 66.7%
Mn
1.00 · 11.1%
Sb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0927
eV/atom
Formation energy
-0.2348
eV/atom
Corrected total energy
-76.5195
eV
Raw total energy
-76.5195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5932
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C6_587_spg99

Decomposition

Pa3Sb Pa3MnSb

Computed at

2025-04-07 01:49:35

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: agm097269786).

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 agm097269786
data_agm097269786
_cell_length_a     4.82000
_cell_length_b     4.82000
_cell_length_c     9.43387
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.17149
_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 0.00000 0.00000 0.78903 1.00000
  Pa2 Pa 0.00000 0.00000 0.21097 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  Pa4 Pa 0.00000 0.50000 0.00000 1.00000
  Pa5 Pa 0.50000 0.00000 0.50000 1.00000
  Pa6 Pa 0.50000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.75565 1.00000
  Sb2 Sb 0.50000 0.50000 0.24435 1.00000
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