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ZrScAg2

Alexandria ALEX

Alex-ID: agm002888511 · Space group: I-42d (#122)

Basic Information

Formula
ZrScAg2
Alex-ID
agm002888511
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
171.33
ų
Cell a
7.7679
Å
Cell b
7.7679
Å
Cell c
6.1833
Å
α angle
51.09
°
β angle
51.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrScAg2
Sc
2.00 · 25.0%
Zr
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4835
eV/atom
Formation energy
0.2635
eV/atom
Corrected total energy
-39.0563
eV
Raw total energy
-39.0563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

ScAg2 Zr

Computed at

2016-01-12 22:19:01

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: agm002888511).

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 agm002888511
data_agm002888511
_cell_length_a     7.76788
_cell_length_b     7.76788
_cell_length_c     6.18326
_cell_angle_alpha  51.08708
_cell_angle_beta   51.08708
_cell_angle_gamma  90.00000
_cell_volume       171.33438
_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
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.25000 0.75000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.75000 0.25000 0.50000 1.00000
  Ag1 Ag 0.62008 0.12500 0.25000 1.00000
  Ag2 Ag 0.12992 0.62500 0.25000 1.00000
  Ag3 Ag 0.37500 0.37992 0.75000 1.00000
  Ag4 Ag 0.87500 0.87008 0.75000 1.00000
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