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HoPu2(MoN2)3

Alexandria ALEX

Alex-ID: agm044095863 · Space group: C2/m (#12)

Basic Information

Formula
HoPu2(MoN2)3
Alex-ID
agm044095863
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.91
ų
Cell a
5.6590
Å
Cell b
5.6590
Å
Cell c
5.5166
Å
α angle
80.14
°
β angle
80.14
°
γ angle
119.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPu2(MoN2)3
Ho
1.00 · 8.3%
Pu
2.00 · 16.7%
Mo
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1682
eV/atom
Formation energy
-1.0572
eV/atom
Corrected total energy
-126.1372
eV
Raw total energy
-126.1372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
12.6026
Total magnetisation
7.8940
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

HoMoN2 PuMoN2

Computed at

2024-08-14 20:15:23.989005

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: agm044095863).

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 agm044095863
data_agm044095863
_cell_length_a     5.65902
_cell_length_b     5.65902
_cell_length_c     5.51657
_cell_angle_alpha  80.13622
_cell_angle_beta   80.13622
_cell_angle_gamma  119.90317
_cell_volume       143.90521
_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
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.66597 0.33403 0.50000 1.00000
  Pu2 Pu 0.33403 0.66597 0.50000 1.00000
  Mo1 Mo 0.82806 0.17194 0.00000 1.00000
  Mo2 Mo 0.17194 0.82806 0.00000 1.00000
  Mo3 Mo 0.50000 0.50000 0.00000 1.00000
  N1 N 0.57958 0.91057 0.76965 1.00000
  N2 N 0.76033 0.76033 0.22498 1.00000
  N3 N 0.42042 0.08943 0.23035 1.00000
  N4 N 0.91057 0.57958 0.76965 1.00000
  N5 N 0.23967 0.23967 0.77502 1.00000
  N6 N 0.08943 0.42042 0.23035 1.00000
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