Navigation

HEAS Data Platform · Materials Science Database

Er6HN5

Alexandria ALEX

Alex-ID: agm006124017 · Space group: C2/m (#12)

Basic Information

Formula
Er6HN5
Alex-ID
agm006124017
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.36
ų
Cell a
5.9408
Å
Cell b
5.9408
Å
Cell c
5.9464
Å
α angle
99.67
°
β angle
99.67
°
γ angle
119.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6HN5
Er
6.00 · 50.0%
H
1.00 · 8.3%
N
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-1.7322
eV/atom
Corrected total energy
-91.1652
eV
Raw total energy
-91.1652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
2.5865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Er6N5 ErH2 ErN

Computed at

2023-07-11 09:57:08.217650

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: agm006124017).

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 agm006124017
data_agm006124017
_cell_length_a     5.94084
_cell_length_b     5.94084
_cell_length_c     5.94641
_cell_angle_alpha  99.66855
_cell_angle_beta   99.66855
_cell_angle_gamma  119.92000
_cell_volume       171.35657
_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
  Er1 Er 0.43674 0.08557 0.25554 1.00000
  Er2 Er 0.91443 0.56326 0.74446 1.00000
  Er3 Er 0.26330 0.26330 0.73569 1.00000
  Er4 Er 0.73670 0.73670 0.26431 1.00000
  Er5 Er 0.08557 0.43674 0.25554 1.00000
  Er6 Er 0.56326 0.91443 0.74446 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  N1 N 0.83242 0.16758 0.50000 1.00000
  N2 N 0.66686 0.33314 1.00000 1.00000
  N3 N 0.50000 0.50000 0.50000 1.00000
  N4 N 0.33314 0.66686 0.00000 1.00000
  N5 N 0.16758 0.83242 0.50000 1.00000
Get direct link