Navigation

HEAS Data Platform · Materials Science Database

Pr2Mn2I

Alexandria ALEX

Alex-ID: agm032016282 · Space group: R-3m (#166)

Basic Information

Formula
Pr2Mn2I
Alex-ID
agm032016282
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
125.82
ų
Cell a
3.9519
Å
Cell b
3.9519
Å
Cell c
9.5763
Å
α angle
78.11
°
β angle
101.89
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Mn2I
Pr
2.00 · 40.0%
Mn
2.00 · 40.0%
I
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.3529
eV/atom
Corrected total energy
-31.2217
eV
Raw total energy
-31.2217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_37_spg166

Decomposition

Pr Mn PrI2

Computed at

2025-04-16 16:21:52

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: agm032016282).

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 agm032016282
data_agm032016282
_cell_length_a     3.95187
_cell_length_b     3.95187
_cell_length_c     9.57625
_cell_angle_alpha  78.11143
_cell_angle_beta   101.88857
_cell_angle_gamma  119.98710
_cell_volume       125.81660
_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
  Pr1 Pr 0.57312 0.42688 0.72000 1.00000
  Pr2 Pr 0.42688 0.57312 0.28000 1.00000
  Mn1 Mn 0.82769 0.17231 0.48302 1.00000
  Mn2 Mn 0.17231 0.82769 0.51698 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
Get direct link