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Zr3(TiAg)2

Alexandria ALEX

Alex-ID: agm010035283 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Zr3(TiAg)2
Alex-ID
agm010035283
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
140.22
ų
Cell a
16.1824
Å
Cell b
16.1824
Å
Cell c
2.9508
Å
α angle
90.00
°
β angle
90.00
°
γ angle
169.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(TiAg)2
Zr
3.00 · 42.9%
Ti
2.00 · 28.6%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1497
eV/atom
Formation energy
0.0733
eV/atom
Corrected total energy
-46.6237
eV
Raw total energy
-46.6237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
8.6470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

Ti2Ag Zr2Ag Ti

Computed at

2024-04-06 15:03:32

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: agm010035283).

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 agm010035283
data_agm010035283
_cell_length_a     16.18235
_cell_length_b     16.18235
_cell_length_c     2.95082
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  169.54544
_cell_volume       140.21591
_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 0.14380 0.85620 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Zr3 Zr 0.85620 0.14380 0.00000 1.00000
  Ti1 Ti 0.29033 0.70967 0.50000 1.00000
  Ti2 Ti 0.70967 0.29033 0.50000 1.00000
  Ag1 Ag 0.42969 0.57031 0.50000 1.00000
  Ag2 Ag 0.57031 0.42969 0.50000 1.00000
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