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HfPaSN2

Alexandria ALEX

Alex-ID: agm005010475 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
HfPaSN2
Alex-ID
agm005010475
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
168.98
ų
Cell a
3.9131
Å
Cell b
6.2513
Å
Cell c
7.4475
Å
α angle
111.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfPaSN2
Hf
2.00 · 20.0%
Pa
2.00 · 20.0%
S
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1413
eV/atom
Formation energy
-1.9654
eV/atom
Corrected total energy
-98.6226
eV
Raw total energy
-97.2957
eV

Electronic Structure

Indirect band gap
0.1330
eV
Direct band gap
0.2375
eV
DOS at Fermi level
1.3086
Total magnetisation
2.0518
μB

Additional Information

Prototype ID

ABCD2_1656_spg11

Decomposition

Pa2SN2 Hf2SN2

Computed at

2022-07-04 17:58:19.601747

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: agm005010475).

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 agm005010475
data_agm005010475
_cell_length_a     3.91306
_cell_length_b     6.25132
_cell_length_c     7.44753
_cell_angle_alpha  111.94062
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.98487
_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
  Hf1 Hf 0.25000 0.66145 0.42786 1.00000
  Hf2 Hf 0.75000 0.33855 0.57214 1.00000
  Pa1 Pa 0.25000 0.71032 0.94181 1.00000
  Pa2 Pa 0.75000 0.28968 0.05819 1.00000
  S1 S 0.25000 0.03536 0.73338 1.00000
  S2 S 0.75000 0.96464 0.26662 1.00000
  N1 N 0.75000 0.51435 0.38231 1.00000
  N2 N 0.25000 0.48565 0.61769 1.00000
  N3 N 0.75000 0.52069 0.88109 1.00000
  N4 N 0.25000 0.47931 0.11891 1.00000
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