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PaMn3Zn4Sn

Alexandria ALEX

Alex-ID: agm085793099 · Space group: P6/mmm (#191)

Basic Information

Formula
PaMn3Zn4Sn
Alex-ID
agm085793099
Elements
4
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
153.29
ų
Cell a
5.0656
Å
Cell b
5.0656
Å
Cell c
6.8980
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaMn3Zn4Sn
Pa
1.00 · 11.1%
Mn
3.00 · 33.3%
Zn
4.00 · 44.4%
Sn
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2026
eV/atom
Formation energy
0.0839
eV/atom
Corrected total energy
-45.3682
eV
Raw total energy
-45.3681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9115
Total magnetisation
4.4174
μB

Additional Information

Prototype ID

ABC3D4_218_spg191

Decomposition

Pa2Zn17 PaMnSn Mn PaSn3

Computed at

2025-02-23 03:50:24

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: agm085793099).

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 agm085793099
data_agm085793099
_cell_length_a     5.06557
_cell_length_b     5.06557
_cell_length_c     6.89800
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       153.28862
_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 0.50000 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.33333 0.66667 0.81148 1.00000
  Zn2 Zn 0.66667 0.33333 0.18852 1.00000
  Zn3 Zn 0.66667 0.33333 0.81148 1.00000
  Zn4 Zn 0.33333 0.66667 0.18852 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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