Navigation

HEAS Data Platform · Materials Science Database

Pm2HfN3

Alexandria ALEX

Alex-ID: agm017137411 · Space group: C2/m (#12)

Basic Information

Formula
Pm2HfN3
Alex-ID
agm017137411
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.99
ų
Cell a
5.9686
Å
Cell b
5.9686
Å
Cell c
6.0364
Å
α angle
80.53
°
β angle
99.47
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2HfN3
Pm
4.00 · 33.3%
Hf
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-1.7594
eV/atom
Corrected total energy
-107.7374
eV
Raw total energy
-107.7374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1069
eV
DOS at Fermi level
1.8503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

PmHfN2 PmN

Computed at

2025-04-14 04:59:15

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: agm017137411).

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 agm017137411
data_agm017137411
_cell_length_a     5.96861
_cell_length_b     5.96861
_cell_length_c     6.03636
_cell_angle_alpha  80.52915
_cell_angle_beta   99.47085
_cell_angle_gamma  60.06281
_cell_volume       175.98875
_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 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Pm3 Pm 0.83438 0.83438 0.00000 1.00000
  Pm4 Pm 0.16562 0.16562 0.00000 1.00000
  Hf1 Hf 0.66607 0.66607 0.50000 1.00000
  Hf2 Hf 0.33393 0.33393 0.50000 1.00000
  N1 N 0.71597 0.28403 0.71867 1.00000
  N2 N 0.28403 0.71597 0.28133 1.00000
  N3 N 0.07514 0.56889 0.72394 1.00000
  N4 N 0.43111 0.92486 0.72394 1.00000
  N5 N 0.56889 0.07514 0.27606 1.00000
  N6 N 0.92486 0.43111 0.27606 1.00000
Get direct link