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Zr3In2Ag3

Alexandria ALEX

Alex-ID: agm009852012 · Space group: Pmmm (#47)

Basic Information

Formula
Zr3In2Ag3
Alex-ID
agm009852012
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
165.61
ų
Cell a
4.4894
Å
Cell b
4.3704
Å
Cell c
8.4411
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3In2Ag3
Zr
3.00 · 37.5%
In
2.00 · 25.0%
Ag
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0865
eV/atom
Formation energy
-0.0939
eV/atom
Corrected total energy
-40.4883
eV
Raw total energy
-40.4883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1533_spg47

Decomposition

ZrIn Ag ZrAg

Computed at

2024-03-19 16:13:41

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: agm009852012).

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 agm009852012
data_agm009852012
_cell_length_a     4.48936
_cell_length_b     4.37037
_cell_length_c     8.44107
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.61482
_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 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.25730 1.00000
  In2 In 0.00000 0.50000 0.74270 1.00000
  Ag1 Ag 0.50000 0.00000 0.25742 1.00000
  Ag2 Ag 0.50000 0.00000 0.74258 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
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