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Zr2Cr2Ag3

Alexandria ALEX

Alex-ID: agm008751302 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Cr2Ag3
Alex-ID
agm008751302
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.94
ų
Cell a
3.2543
Å
Cell b
6.5076
Å
Cell c
6.9115
Å
α angle
115.48
°
β angle
90.02
°
γ angle
104.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Cr2Ag3
Zr
2.00 · 28.6%
Cr
2.00 · 28.6%
Ag
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2951
eV/atom
Formation energy
0.2312
eV/atom
Corrected total energy
-43.2784
eV
Raw total energy
-43.2784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0972
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_194_spg12

Decomposition

Ag Cr ZrAg

Computed at

2024-07-01 16:26:21.292622

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: agm008751302).

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 agm008751302
data_agm008751302
_cell_length_a     3.25431
_cell_length_b     6.50763
_cell_length_c     6.91153
_cell_angle_alpha  115.47965
_cell_angle_beta   90.02257
_cell_angle_gamma  104.50175
_cell_volume       126.94243
_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
  Zr1 Zr 0.62955 0.25903 0.80771 1.00000
  Zr2 Zr 0.37045 0.74097 0.19229 1.00000
  Cr1 Cr 0.94234 0.88439 0.55996 1.00000
  Cr2 Cr 0.05766 0.11561 0.44004 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.69501 0.38967 0.29987 1.00000
  Ag3 Ag 0.30499 0.61033 0.70013 1.00000
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