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HoErMoN4

Alexandria ALEX

Alex-ID: agm062007606 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
HoErMoN4
Alex-ID
agm062007606
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
183.08
ų
Cell a
6.6479
Å
Cell b
6.6479
Å
Cell c
5.5211
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoErMoN4
Ho
2.00 · 14.3%
Er
2.00 · 14.3%
Mo
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2099
eV/atom
Formation energy
-1.1646
eV/atom
Corrected total energy
-119.8689
eV
Raw total energy
-119.8689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
2.1358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_44_spg63

Decomposition

Ho2MoN4 HoEr(MoN3)2 ErN

Computed at

2024-10-14 21:59:03.361724

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: agm062007606).

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 agm062007606
data_agm062007606
_cell_length_a     6.64787
_cell_length_b     6.64787
_cell_length_c     5.52115
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.38223
_cell_volume       183.07922
_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 0.09995 0.90005 0.75000 1.00000
  Ho2 Ho 0.90005 0.09995 0.25000 1.00000
  Er1 Er 0.61202 0.38798 0.25000 1.00000
  Er2 Er 0.38798 0.61202 0.75000 1.00000
  Mo1 Mo 0.26586 0.73414 0.25000 1.00000
  Mo2 Mo 0.73414 0.26586 0.75000 1.00000
  N1 N 0.92065 0.07935 0.75000 1.00000
  N2 N 0.42591 0.57409 0.25000 1.00000
  N3 N 0.07935 0.92065 0.25000 1.00000
  N4 N 0.57409 0.42591 0.75000 1.00000
  N5 N 0.50000 0.00000 0.00000 1.00000
  N6 N 0.00000 0.50000 0.50000 1.00000
  N7 N 0.50000 0.00000 0.50000 1.00000
  N8 N 0.00000 0.50000 0.00000 1.00000
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