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ErCr4N5

Alexandria ALEX

Alex-ID: agm063829451 · Space group: I4 (#79)

Basic Information

Formula
ErCr4N5
Alex-ID
agm063829451
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
101.05
ų
Cell a
5.2649
Å
Cell b
5.2649
Å
Cell c
5.2649
Å
α angle
100.19
°
β angle
100.19
°
γ angle
130.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErCr4N5
Er
1.00 · 10.0%
Cr
4.00 · 40.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.2051
eV/atom
Formation energy
-0.7647
eV/atom
Corrected total energy
-90.4662
eV
Raw total energy
-90.4662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
6.1450
Total magnetisation
10.6544
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

CrN ErN

Computed at

2024-08-14 16:04:29.031578

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: agm063829451).

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 agm063829451
data_agm063829451
_cell_length_a     5.26493
_cell_length_b     5.26493
_cell_length_c     5.26493
_cell_angle_alpha  100.18939
_cell_angle_beta   100.18939
_cell_angle_gamma  130.25534
_cell_volume       101.04748
_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 0.99473 0.99473 0.00000 1.00000
  Cr1 Cr 0.78875 0.58498 0.40400 1.00000
  Cr2 Cr 0.58498 0.18098 0.79623 1.00000
  Cr3 Cr 0.38475 0.78875 0.20377 1.00000
  Cr4 Cr 0.18098 0.38475 0.59600 1.00000
  N1 N 0.33720 0.12191 0.42824 1.00000
  N2 N 0.12191 0.69367 0.78471 1.00000
  N3 N 0.90896 0.33720 0.21529 1.00000
  N4 N 0.69367 0.90896 0.57176 1.00000
  N5 N 0.49378 0.49378 0.00000 1.00000
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