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Er3Hf(CrN2)4

Alexandria ALEX

Alex-ID: agm044135080 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Er3Hf(CrN2)4
Alex-ID
agm044135080
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
176.96
ų
Cell a
6.1862
Å
Cell b
6.1862
Å
Cell c
6.1862
Å
α angle
62.56
°
β angle
62.56
°
γ angle
62.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Hf(CrN2)4
Er
3.00 · 18.8%
Hf
1.00 · 6.3%
Cr
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
-1.2592
eV/atom
Corrected total energy
-145.9023
eV
Raw total energy
-145.9022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2340
Total magnetisation
10.9450
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Er2HfN3 Er5HfN6 CrN

Computed at

2024-08-15 00:07:13.761359

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: agm044135080).

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 agm044135080
data_agm044135080
_cell_length_a     6.18622
_cell_length_b     6.18622
_cell_length_c     6.18622
_cell_angle_alpha  62.56367
_cell_angle_beta   62.56367
_cell_angle_gamma  62.56367
_cell_volume       176.96161
_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 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Cr4 Cr 0.00000 0.00000 0.50000 1.00000
  N1 N 0.25268 0.25268 0.76941 1.00000
  N2 N 0.25268 0.76941 0.25268 1.00000
  N3 N 0.23952 0.23952 0.23952 1.00000
  N4 N 0.76941 0.25268 0.25268 1.00000
  N5 N 0.23059 0.74732 0.74732 1.00000
  N6 N 0.76048 0.76048 0.76048 1.00000
  N7 N 0.74732 0.23059 0.74732 1.00000
  N8 N 0.74732 0.74732 0.23059 1.00000
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