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Er3Zr2N4

Alexandria ALEX

Alex-ID: agm005690271 · Space group: C2/m (#12)

Basic Information

Formula
Er3Zr2N4
Alex-ID
agm005690271
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.64
ų
Cell a
3.3943
Å
Cell b
5.9068
Å
Cell c
7.3714
Å
α angle
76.77
°
β angle
76.69
°
γ angle
73.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Zr2N4
Er
3.00 · 33.3%
Zr
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-1.7333
eV/atom
Corrected total energy
-78.1942
eV
Raw total energy
-78.1942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Er5ZrN6 Zr2N Er

Computed at

2023-06-27 19:48:20.276312

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: agm005690271).

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 agm005690271
data_agm005690271
_cell_length_a     3.39431
_cell_length_b     5.90676
_cell_length_c     7.37140
_cell_angle_alpha  76.77395
_cell_angle_beta   76.68908
_cell_angle_gamma  73.30217
_cell_volume       135.64378
_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 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.19644 0.40386 0.20326 1.00000
  Er3 Er 0.80356 0.59614 0.79674 1.00000
  Zr1 Zr 0.61080 0.16603 0.61237 1.00000
  Zr2 Zr 0.38920 0.83397 0.38763 1.00000
  N1 N 0.79702 0.09810 0.30786 1.00000
  N2 N 0.20298 0.90190 0.69214 1.00000
  N3 N 0.40440 0.29827 0.89294 1.00000
  N4 N 0.59560 0.70173 0.10706 1.00000
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