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Ag2TePt2

Alexandria ALEX

Alex-ID: agm002952573 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ag2TePt2
Alex-ID
agm002952573
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
194.48
ų
Cell a
6.9367
Å
Cell b
6.9367
Å
Cell c
4.0416
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2TePt2
Te
2.00 · 20.0%
Ag
4.00 · 40.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2381
eV/atom
Formation energy
0.0870
eV/atom
Corrected total energy
-41.1708
eV
Raw total energy
-41.1708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Te4Pt3 Ag Ag3Pt2

Computed at

2017-08-14 08:43:12

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: agm002952573).

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 agm002952573
data_agm002952573
_cell_length_a     6.93672
_cell_length_b     6.93672
_cell_length_c     4.04163
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.47565
_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
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.15450 0.65450 0.50000 1.00000
  Ag2 Ag 0.65450 0.84550 0.50000 1.00000
  Ag3 Ag 0.84550 0.34550 0.50000 1.00000
  Ag4 Ag 0.34550 0.15450 0.50000 1.00000
  Pt1 Pt 0.35826 0.85826 0.00000 1.00000
  Pt2 Pt 0.85826 0.64174 0.00000 1.00000
  Pt3 Pt 0.64174 0.14174 0.00000 1.00000
  Pt4 Pt 0.14174 0.35826 0.00000 1.00000
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