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Ho2ReN4

Alexandria ALEX

Alex-ID: agm012434573 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho2ReN4
Alex-ID
agm012434573
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
89.87
ų
Cell a
6.6638
Å
Cell b
6.6638
Å
Cell c
6.6638
Å
α angle
146.48
°
β angle
146.48
°
γ angle
48.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2ReN4
Ho
2.00 · 28.6%
Re
1.00 · 14.3%
N
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0999
eV/atom
Formation energy
-1.1160
eV/atom
Corrected total energy
-61.2269
eV
Raw total energy
-61.2269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3068
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_142_spg139

Decomposition

HoReN3 HoN

Computed at

2024-06-27 07:55:22.426268

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: agm012434573).

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 agm012434573
data_agm012434573
_cell_length_a     6.66385
_cell_length_b     6.66385
_cell_length_c     6.66385
_cell_angle_alpha  146.48035
_cell_angle_beta   146.48035
_cell_angle_gamma  48.13383
_cell_volume       89.86904
_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 0.64787 0.64787 0.00000 1.00000
  Ho2 Ho 0.35213 0.35213 0.00000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  N1 N 0.82889 0.82889 0.00000 1.00000
  N2 N 0.17111 0.17111 0.00000 1.00000
  N3 N 0.00000 0.50000 0.50000 1.00000
  N4 N 0.50000 0.00000 0.50000 1.00000
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