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Y3HoEr4N8

Alexandria ALEX

Alex-ID: agm046417618 · Space group: R-3m (#166)

Basic Information

Formula
Y3HoEr4N8
Alex-ID
agm046417618
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
232.30
ų
Cell a
6.9000
Å
Cell b
6.9000
Å
Cell c
6.9000
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3HoEr4N8
Y
3.00 · 18.8%
Ho
1.00 · 6.3%
Er
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-1.9298
eV/atom
Corrected total energy
-136.7151
eV
Raw total energy
-136.7151
eV

Electronic Structure

Indirect band gap
0.1209
eV
Direct band gap
0.1209
eV
DOS at Fermi level
0.4763
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

HoEr4N5 YN

Computed at

2025-01-15 05:22:20

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: agm046417618).

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 agm046417618
data_agm046417618
_cell_length_a     6.89996
_cell_length_b     6.89996
_cell_length_c     6.89996
_cell_angle_alpha  60.00222
_cell_angle_beta   60.00222
_cell_angle_gamma  60.00222
_cell_volume       232.29904
_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
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  N1 N 0.75190 0.25043 0.25043 1.00000
  N2 N 0.25043 0.75190 0.25043 1.00000
  N3 N 0.24879 0.24879 0.24879 1.00000
  N4 N 0.25043 0.25043 0.75190 1.00000
  N5 N 0.74957 0.74957 0.24810 1.00000
  N6 N 0.75121 0.75121 0.75121 1.00000
  N7 N 0.74957 0.24810 0.74957 1.00000
  N8 N 0.24810 0.74957 0.74957 1.00000
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