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Cr3Ag2Ir3

Alexandria ALEX

Alex-ID: agm009384074 · Space group: Pmmn (#59)

Basic Information

Formula
Cr3Ag2Ir3
Alex-ID
agm009384074
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
234.16
ų
Cell a
10.9875
Å
Cell b
4.4564
Å
Cell c
4.7821
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3Ag2Ir3
Cr
6.00 · 37.5%
Ag
4.00 · 25.0%
Ir
6.00 · 37.5%

Energy & Stability

Energy above hull
0.5153
eV/atom
Formation energy
0.3355
eV/atom
Corrected total energy
-116.9427
eV
Raw total energy
-116.9427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
19.2926
Total magnetisation
10.0480
μB

Additional Information

Prototype ID

A2B3C3_182_spg59

Decomposition

Ag CrIr

Computed at

2024-06-24 11:22:30.928019

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: agm009384074).

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 agm009384074
data_agm009384074
_cell_length_a     10.98751
_cell_length_b     4.45640
_cell_length_c     4.78213
_cell_angle_alpha  90.00204
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.15574
_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 0.37907 0.24994 0.31709 1.00000
  Cr2 Cr 0.87907 0.75006 0.68291 1.00000
  Cr3 Cr 0.12093 0.24994 0.31709 1.00000
  Cr4 Cr 0.62093 0.75006 0.68291 1.00000
  Cr5 Cr 0.25000 0.74994 0.14177 1.00000
  Cr6 Cr 0.75000 0.25006 0.85823 1.00000
  Ag1 Ag 0.87335 0.25006 0.35398 1.00000
  Ag2 Ag 0.37335 0.74994 0.64602 1.00000
  Ag3 Ag 0.62665 0.25006 0.35398 1.00000
  Ag4 Ag 0.12665 0.74994 0.64602 1.00000
  Ir1 Ir 0.50212 0.75002 0.15954 1.00000
  Ir2 Ir 0.00212 0.24998 0.84046 1.00000
  Ir3 Ir 0.99788 0.75002 0.15954 1.00000
  Ir4 Ir 0.49788 0.24998 0.84046 1.00000
  Ir5 Ir 0.25000 0.24994 0.87360 1.00000
  Ir6 Ir 0.75000 0.75006 0.12640 1.00000
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