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Er3ZnN

Alexandria ALEX

Alex-ID: agm005771435 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Er3ZnN
Alex-ID
agm005771435
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
412.63
ų
Cell a
6.6841
Å
Cell b
6.5894
Å
Cell c
9.3686
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3ZnN
Er
12.00 · 60.0%
Zn
4.00 · 20.0%
N
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9427
eV/atom
Corrected total energy
-110.5309
eV
Raw total energy
-110.5309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1147
eV
DOS at Fermi level
4.0235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6984_spg63

Decomposition

Er3ZnN

Computed at

2023-07-05 04:42:20.518537

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: agm005771435).

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 agm005771435
data_agm005771435
_cell_length_a     6.68412
_cell_length_b     6.58942
_cell_length_c     9.36859
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       412.63464
_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 0.76783 0.23124 0.04040 1.00000
  Er2 Er 0.73217 0.73124 0.54040 1.00000
  Er3 Er 0.73217 0.73124 0.95960 1.00000
  Er4 Er 0.23217 0.76876 0.54040 1.00000
  Er5 Er 0.23217 0.76876 0.95960 1.00000
  Er6 Er 0.26783 0.26876 0.45960 1.00000
  Er7 Er 0.26783 0.26876 0.04040 1.00000
  Er8 Er 0.76783 0.23124 0.45960 1.00000
  Er9 Er 0.50895 0.08040 0.75000 1.00000
  Er10 Er 0.99105 0.58040 0.25000 1.00000
  Er11 Er 0.49105 0.91960 0.25000 1.00000
  Er12 Er 0.00895 0.41960 0.75000 1.00000
  Zn1 Zn 0.48066 0.51173 0.75000 1.00000
  Zn2 Zn 0.01934 0.01173 0.25000 1.00000
  Zn3 Zn 0.51934 0.48827 0.25000 1.00000
  Zn4 Zn 0.98066 0.98827 0.75000 1.00000
  N1 N 0.00000 0.50000 0.00000 1.00000
  N2 N 0.50000 0.00000 0.50000 1.00000
  N3 N 0.50000 0.00000 0.00000 1.00000
  N4 N 0.00000 0.50000 0.50000 1.00000
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