Navigation

HEAS Data Platform · Materials Science Database

PrMnNbSi2

Alexandria ALEX

Alex-ID: agm005019379 · Space group: I-4m2 (#119)

Basic Information

Formula
PrMnNbSi2
Alex-ID
agm005019379
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
92.88
ų
Cell a
4.0442
Å
Cell b
4.0442
Å
Cell c
6.3585
Å
α angle
108.54
°
β angle
108.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMnNbSi2
Pr
1.00 · 20.0%
Mn
1.00 · 20.0%
Nb
1.00 · 20.0%
Si
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1393
eV/atom
Formation energy
-0.5202
eV/atom
Corrected total energy
-37.4701
eV
Raw total energy
-37.4701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2220
Total magnetisation
1.7127
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

MnNbSi PrSi

Computed at

2022-08-04 17:56:51.038089

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: agm005019379).

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 agm005019379
data_agm005019379
_cell_length_a     4.04417
_cell_length_b     4.04417
_cell_length_c     6.35852
_cell_angle_alpha  108.54272
_cell_angle_beta   108.54272
_cell_angle_gamma  90.00000
_cell_volume       92.88474
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.75000 0.25000 0.50000 1.00000
  Nb1 Nb 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.61072 0.61072 0.22144 1.00000
  Si2 Si 0.38928 0.38928 0.77856 1.00000
Get direct link