Navigation

HEAS Data Platform · Materials Science Database

Pm6MnIn2

Alexandria ALEX

Alex-ID: agm097637867 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pm6MnIn2
Alex-ID
agm097637867
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
266.02
ų
Cell a
5.1037
Å
Cell b
5.1037
Å
Cell c
10.2129
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6MnIn2
Pm
6.00 · 66.7%
Mn
1.00 · 11.1%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1562
eV/atom
Formation energy
-0.0802
eV/atom
Corrected total energy
-43.9340
eV
Raw total energy
-43.9340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8046
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_587_spg99

Decomposition

Pm3In Mn

Computed at

2025-04-07 01:43:42

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: agm097637867).

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 agm097637867
data_agm097637867
_cell_length_a     5.10366
_cell_length_b     5.10366
_cell_length_c     10.21293
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.01979
_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 0.00000 0.00000 0.74231 1.00000
  Pm2 Pm 0.00000 0.00000 0.25769 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Pm4 Pm 0.50000 0.00000 0.50000 1.00000
  Pm5 Pm 0.00000 0.50000 0.00000 1.00000
  Pm6 Pm 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.73325 1.00000
  In2 In 0.50000 0.50000 0.26675 1.00000
Get direct link