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Ho3ReN6

Alexandria ALEX

Alex-ID: agm003577286 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ho3ReN6
Alex-ID
agm003577286
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
291.12
ų
Cell a
5.2730
Å
Cell b
7.5295
Å
Cell c
7.5295
Å
α angle
103.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3ReN6
Ho
6.00 · 30.0%
Re
2.00 · 10.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1557
eV/atom
Formation energy
-1.0832
eV/atom
Corrected total energy
-169.4603
eV
Raw total energy
-169.4603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
12.9863
Total magnetisation
0.8375
μB

Additional Information

Prototype ID

AB3C6_355_spg36

Decomposition

HoN6 HoReN3 HoN

Computed at

2022-03-30 07:05:38.356880

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: agm003577286).

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 agm003577286
data_agm003577286
_cell_length_a     5.27296
_cell_length_b     7.52952
_cell_length_c     7.52952
_cell_angle_alpha  103.13737
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.11937
_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 0.47461 0.91439 0.70234 1.00000
  Ho2 Ho 0.97461 0.70234 0.91439 1.00000
  Ho3 Ho 0.44179 0.39632 0.60368 1.00000
  Ho4 Ho 0.94179 0.60368 0.39632 1.00000
  Ho5 Ho 0.97461 0.08561 0.29766 1.00000
  Ho6 Ho 0.47461 0.29766 0.08561 1.00000
  Re1 Re 0.01999 0.19716 0.80284 1.00000
  Re2 Re 0.51999 0.80284 0.19716 1.00000
  N1 N 0.20970 0.67034 0.65020 1.00000
  N2 N 0.70970 0.65020 0.67034 1.00000
  N3 N 0.17120 0.41717 0.89230 1.00000
  N4 N 0.67120 0.89230 0.41717 1.00000
  N5 N 0.13977 0.05157 0.94843 1.00000
  N6 N 0.67278 0.20885 0.79115 1.00000
  N7 N 0.17278 0.79115 0.20885 1.00000
  N8 N 0.63977 0.94843 0.05157 1.00000
  N9 N 0.17120 0.10770 0.58283 1.00000
  N10 N 0.67120 0.58283 0.10770 1.00000
  N11 N 0.20970 0.34980 0.32966 1.00000
  N12 N 0.70970 0.32966 0.34980 1.00000
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