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Ho2Np(MoN2)3

Alexandria ALEX

Alex-ID: agm047449461 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Np(MoN2)3
Alex-ID
agm047449461
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.96
ų
Cell a
5.6344
Å
Cell b
5.6344
Å
Cell c
5.5184
Å
α angle
80.11
°
β angle
80.11
°
γ angle
119.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Np(MoN2)3
Ho
2.00 · 16.7%
Np
1.00 · 8.3%
Mo
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1814
eV/atom
Formation energy
-1.0821
eV/atom
Corrected total energy
-115.2910
eV
Raw total energy
-115.2910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
8.2029
Total magnetisation
2.0606
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

HoMoN2 NpMoN2

Computed at

2024-08-08 02:28:36.651197

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: agm047449461).

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 agm047449461
data_agm047449461
_cell_length_a     5.63438
_cell_length_b     5.63438
_cell_length_c     5.51835
_cell_angle_alpha  80.10718
_cell_angle_beta   80.10718
_cell_angle_gamma  119.72119
_cell_volume       142.95707
_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 0.66437 0.33563 0.00000 1.00000
  Ho2 Ho 0.33563 0.66437 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.82271 0.17729 0.50000 1.00000
  Mo2 Mo 0.17729 0.82271 0.50000 1.00000
  Mo3 Mo 0.50000 0.50000 0.50000 1.00000
  N1 N 0.58609 0.91252 0.26374 1.00000
  N2 N 0.76796 0.76796 0.72292 1.00000
  N3 N 0.41391 0.08748 0.73626 1.00000
  N4 N 0.91252 0.58609 0.26374 1.00000
  N5 N 0.23204 0.23204 0.27708 1.00000
  N6 N 0.08748 0.41391 0.73626 1.00000
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