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Y4HoEr3N8

Alexandria ALEX

Alex-ID: agm044339679 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Y4HoEr3N8
Alex-ID
agm044339679
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
233.56
ų
Cell a
6.9126
Å
Cell b
6.9126
Å
Cell c
6.9126
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4HoEr3N8
Y
4.00 · 25.0%
Ho
1.00 · 6.3%
Er
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-1.9186
eV/atom
Corrected total energy
-138.4360
eV
Raw total energy
-138.4360
eV

Electronic Structure

Indirect band gap
0.1236
eV
Direct band gap
0.1236
eV
DOS at Fermi level
0.4879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Y4HoN5 HoEr4N5 YN

Computed at

2025-01-02 19:13:56

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: agm044339679).

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 agm044339679
data_agm044339679
_cell_length_a     6.91261
_cell_length_b     6.91261
_cell_length_c     6.91261
_cell_angle_alpha  59.99886
_cell_angle_beta   59.99886
_cell_angle_gamma  59.99886
_cell_volume       233.56102
_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 0.50000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Y4 Y 0.50000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  N1 N 0.74840 0.24925 0.24925 1.00000
  N2 N 0.24925 0.74840 0.24925 1.00000
  N3 N 0.25120 0.25120 0.25120 1.00000
  N4 N 0.24925 0.24925 0.74840 1.00000
  N5 N 0.75075 0.75075 0.25160 1.00000
  N6 N 0.74880 0.74880 0.74880 1.00000
  N7 N 0.75075 0.25160 0.75075 1.00000
  N8 N 0.25160 0.75075 0.75075 1.00000
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