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Pm3Hf2ZrN6

Alexandria ALEX

Alex-ID: agm034173366 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Hf2ZrN6
Alex-ID
agm034173366
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.54
ų
Cell a
7.6623
Å
Cell b
7.6623
Å
Cell c
6.8724
Å
α angle
75.27
°
β angle
104.73
°
γ angle
154.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Hf2ZrN6
Pm
3.00 · 25.0%
Hf
2.00 · 16.7%
Zr
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8222
eV/atom
Corrected total energy
-112.2876
eV
Raw total energy
-112.2875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pm3Hf2ZrN6

Computed at

2024-12-05 13:07:25

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: agm034173366).

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 agm034173366
data_agm034173366
_cell_length_a     7.66227
_cell_length_b     7.66227
_cell_length_c     6.87243
_cell_angle_alpha  75.27342
_cell_angle_beta   104.72658
_cell_angle_gamma  154.68925
_cell_volume       166.54265
_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 0.83401 0.16599 0.66602 1.00000
  Pm3 Pm 0.16599 0.83401 0.33398 1.00000
  Hf1 Hf 0.83312 0.16688 0.16701 1.00000
  Hf2 Hf 0.16688 0.83312 0.83299 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  N1 N 0.33898 0.66102 0.39304 1.00000
  N2 N 0.67533 0.32467 0.06152 1.00000
  N3 N 0.66102 0.33898 0.60696 1.00000
  N4 N 0.00971 0.99029 0.73539 1.00000
  N5 N 0.99029 0.00971 0.26461 1.00000
  N6 N 0.32467 0.67533 0.93848 1.00000
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