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Hf4PaMo3N8

Alexandria ALEX

Alex-ID: agm044856512 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Hf4PaMo3N8
Alex-ID
agm044856512
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.97
ų
Cell a
6.4417
Å
Cell b
6.4417
Å
Cell c
6.4417
Å
α angle
59.29
°
β angle
59.29
°
γ angle
59.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4PaMo3N8
Hf
4.00 · 25.0%
Pa
1.00 · 6.3%
Mo
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1481
eV/atom
Formation energy
-1.3498
eV/atom
Corrected total energy
-167.0228
eV
Raw total energy
-167.0228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Hf2PaN4 HfMoN2 Mo

Computed at

2024-08-15 00:52:02.444482

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: agm044856512).

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 agm044856512
data_agm044856512
_cell_length_a     6.44168
_cell_length_b     6.44168
_cell_length_c     6.44168
_cell_angle_alpha  59.29415
_cell_angle_beta   59.29415
_cell_angle_gamma  59.29415
_cell_volume       185.97124
_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 0.50000 0.50000 0.50000 1.00000
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  Hf3 Hf 0.50000 0.00000 0.00000 1.00000
  Hf4 Hf 0.00000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.00000 0.50000 0.50000 1.00000
  Mo2 Mo 0.50000 0.00000 0.50000 1.00000
  Mo3 Mo 0.50000 0.50000 0.00000 1.00000
  N1 N 0.25782 0.74976 0.25782 1.00000
  N2 N 0.74976 0.25782 0.25782 1.00000
  N3 N 0.24692 0.24692 0.24692 1.00000
  N4 N 0.25782 0.25782 0.74976 1.00000
  N5 N 0.74218 0.74218 0.25024 1.00000
  N6 N 0.75308 0.75308 0.75308 1.00000
  N7 N 0.25024 0.74218 0.74218 1.00000
  N8 N 0.74218 0.25024 0.74218 1.00000
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