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Cr2AgN

Alexandria ALEX

Alex-ID: agm002858905 · Space group: I-42d (#122)

Basic Information

Formula
Cr2AgN
Alex-ID
agm002858905
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
101.00
ų
Cell a
5.9773
Å
Cell b
5.9773
Å
Cell c
5.0848
Å
α angle
54.00
°
β angle
54.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2AgN
Cr
4.00 · 50.0%
Ag
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6459
eV/atom
Formation energy
0.2460
eV/atom
Corrected total energy
-58.1330
eV
Raw total energy
-58.1330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1541
eV
DOS at Fermi level
2.4768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

Cr2N Ag

Computed at

2017-01-16 17:14:11

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: agm002858905).

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 agm002858905
data_agm002858905
_cell_length_a     5.97732
_cell_length_b     5.97732
_cell_length_c     5.08483
_cell_angle_alpha  54.00176
_cell_angle_beta   54.00176
_cell_angle_gamma  90.00000
_cell_volume       100.99994
_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
  Cr1 Cr 0.51622 0.12500 0.25000 1.00000
  Cr2 Cr 0.23378 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.48378 0.75000 1.00000
  Cr4 Cr 0.87500 0.76622 0.75000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
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