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Ho2ScNbN4

Alexandria ALEX

Alex-ID: agm012300932 · Space group: Imma (#74)

Basic Information

Formula
Ho2ScNbN4
Alex-ID
agm012300932
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
201.24
ų
Cell a
6.5753
Å
Cell b
6.5753
Å
Cell c
6.5753
Å
α angle
119.63
°
β angle
120.22
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2ScNbN4
Ho
4.00 · 25.0%
Sc
2.00 · 12.5%
Nb
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-1.7934
eV/atom
Corrected total energy
-143.4310
eV
Raw total energy
-143.4310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
4.4351
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_760_spg74

Decomposition

Sc7NbN8 HoNbN2 HoN

Computed at

2024-06-27 09:19:39.322533

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: agm012300932).

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 agm012300932
data_agm012300932
_cell_length_a     6.57533
_cell_length_b     6.57533
_cell_length_c     6.57533
_cell_angle_alpha  119.63475
_cell_angle_beta   120.21693
_cell_angle_gamma  90.12923
_cell_volume       201.23777
_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
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Ho4 Ho 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.00000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.25052 0.24062 0.00989 1.00000
  N2 N 0.73073 0.24062 0.49011 1.00000
  N3 N 0.26927 0.75938 0.50989 1.00000
  N4 N 0.74948 0.75938 0.99011 1.00000
  N5 N 0.25519 0.24056 0.48537 1.00000
  N6 N 0.25519 0.76982 0.01463 1.00000
  N7 N 0.74481 0.23018 0.98537 1.00000
  N8 N 0.74481 0.75944 0.51463 1.00000
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