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Y3Ho2N4

Alexandria ALEX

Alex-ID: agm005688523 · Space group: P-3m1 (#164)

Basic Information

Formula
Y3Ho2N4
Alex-ID
agm005688523
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
151.45
ų
Cell a
3.4838
Å
Cell b
3.4838
Å
Cell c
14.4094
Å
α angle
90.05
°
β angle
89.95
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ho2N4
Y
3.00 · 33.3%
Ho
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-1.6757
eV/atom
Corrected total energy
-75.4374
eV
Raw total energy
-75.4374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0594
eV
DOS at Fermi level
4.0956
Total magnetisation
0.4731
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Y6N5 HoN Y

Computed at

2023-06-27 19:28:53.323018

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: agm005688523).

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 agm005688523
data_agm005688523
_cell_length_a     3.48383
_cell_length_b     3.48383
_cell_length_c     14.40944
_cell_angle_alpha  90.05392
_cell_angle_beta   89.94608
_cell_angle_gamma  120.00231
_cell_volume       151.45392
_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 0.66576 0.33424 0.38423 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Y3 Y 0.33424 0.66576 0.61577 1.00000
  Ho1 Ho 0.66712 0.33288 0.80860 1.00000
  Ho2 Ho 0.33288 0.66712 0.19140 1.00000
  N1 N 0.33357 0.66643 0.89945 1.00000
  N2 N 0.99926 0.00074 0.29817 1.00000
  N3 N 0.00074 0.99926 0.70183 1.00000
  N4 N 0.66643 0.33357 0.10055 1.00000
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