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Hf2Mn3PbN6

Alexandria ALEX

Alex-ID: agm046967017 · Space group: C2/m (#12)

Basic Information

Formula
Hf2Mn3PbN6
Alex-ID
agm046967017
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.20
ų
Cell a
5.6203
Å
Cell b
5.6203
Å
Cell c
5.6844
Å
α angle
76.26
°
β angle
76.26
°
γ angle
116.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Mn3PbN6
Hf
2.00 · 16.7%
Mn
3.00 · 25.0%
Pb
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3275
eV/atom
Formation energy
-0.6418
eV/atom
Corrected total energy
-106.5402
eV
Raw total energy
-106.5402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
3.9676
Total magnetisation
11.4417
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Hf3N4 MnN Pb PbN2

Computed at

2024-10-15 01:29:10.090766

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: agm046967017).

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 agm046967017
data_agm046967017
_cell_length_a     5.62028
_cell_length_b     5.62028
_cell_length_c     5.68445
_cell_angle_alpha  76.26455
_cell_angle_beta   76.26455
_cell_angle_gamma  116.04564
_cell_volume       144.19931
_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 0.66870 0.33130 0.50000 1.00000
  Hf2 Hf 0.33130 0.66870 0.50000 1.00000
  Mn1 Mn 0.84234 0.15766 0.00000 1.00000
  Mn2 Mn 0.15766 0.84234 0.00000 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  N1 N 0.49815 0.88841 0.74981 1.00000
  N2 N 0.72960 0.72960 0.20633 1.00000
  N3 N 0.50185 0.11159 0.25019 1.00000
  N4 N 0.88841 0.49815 0.74981 1.00000
  N5 N 0.27040 0.27040 0.79367 1.00000
  N6 N 0.11159 0.50185 0.25019 1.00000
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