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PmFe2SiN

Alexandria ALEX

Alex-ID: agm005008331 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PmFe2SiN
Alex-ID
agm005008331
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
134.71
ų
Cell a
3.7538
Å
Cell b
5.6186
Å
Cell c
6.7761
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmFe2SiN
Pm
2.00 · 20.0%
Fe
4.00 · 40.0%
Si
2.00 · 20.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-0.8302
eV/atom
Corrected total energy
-78.4049
eV
Raw total energy
-78.4049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
8.0454
Total magnetisation
-0.0049
μB

Additional Information

Prototype ID

ABCD2_1558_spg63

Decomposition

PmFeSiN Fe3Si PmN

Computed at

2022-07-04 19:25:16.840491

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: agm005008331).

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 agm005008331
data_agm005008331
_cell_length_a     3.75384
_cell_length_b     5.61858
_cell_length_c     6.77609
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.51511
_cell_volume       134.70612
_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 0.44831 0.89663 0.75000 1.00000
  Pm2 Pm 0.55169 0.10337 0.25000 1.00000
  Fe1 Fe 0.16282 0.32565 0.94157 1.00000
  Fe2 Fe 0.83718 0.67435 0.05843 1.00000
  Fe3 Fe 0.16282 0.32565 0.55843 1.00000
  Fe4 Fe 0.83718 0.67435 0.44157 1.00000
  Si1 Si 0.72730 0.45460 0.75000 1.00000
  Si2 Si 0.27270 0.54540 0.25000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
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