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Y2Er4N

Alexandria ALEX

Alex-ID: agm096540700 · Space group: Pm (#6)

Basic Information

Formula
Y2Er4N
Alex-ID
agm096540700
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
197.59
ų
Cell a
3.5551
Å
Cell b
5.5186
Å
Cell c
10.0715
Å
α angle
89.88
°
β angle
89.94
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Er4N
Y
2.00 · 28.6%
Er
4.00 · 57.1%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1866
eV/atom
Formation energy
-0.3810
eV/atom
Corrected total energy
-41.7972
eV
Raw total energy
-41.7972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0943
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_181_spg115

Decomposition

Er6N5 YEr5 Y5Er

Computed at

2025-04-11 10:33:20

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: agm096540700).

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 agm096540700
data_agm096540700
_cell_length_a     3.55511
_cell_length_b     5.51856
_cell_length_c     10.07146
_cell_angle_alpha  89.87924
_cell_angle_beta   89.93633
_cell_angle_gamma  89.97969
_cell_volume       197.59243
_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 0.00112 0.01348 0.01519 1.00000
  Y2 Y 0.99826 0.51197 0.51215 1.00000
  Er1 Er 0.50383 0.51590 0.85794 1.00000
  Er2 Er 0.49941 0.01690 0.35346 1.00000
  Er3 Er 0.49558 0.01588 0.67841 1.00000
  Er4 Er 0.50020 0.51655 0.19562 1.00000
  N1 N 0.50161 0.90932 0.88723 1.00000
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