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Zr3(GePt)2

Alexandria ALEX

Alex-ID: agm009655413 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Zr3(GePt)2
Alex-ID
agm009655413
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
133.03
ų
Cell a
9.7782
Å
Cell b
9.7782
Å
Cell c
9.7782
Å
α angle
158.97
°
β angle
156.63
°
γ angle
31.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(GePt)2
Zr
3.00 · 42.9%
Ge
2.00 · 28.6%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1210
eV/atom
Formation energy
-0.8497
eV/atom
Corrected total energy
-53.0031
eV
Raw total energy
-53.0031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0454
eV
DOS at Fermi level
3.9278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_203_spg71

Decomposition

ZrGePt Zr5Ge4 ZrPt

Computed at

2024-03-25 22:47:06.558362

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: agm009655413).

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 agm009655413
data_agm009655413
_cell_length_a     9.77823
_cell_length_b     9.77823
_cell_length_c     9.77823
_cell_angle_alpha  158.96619
_cell_angle_beta   156.62539
_cell_angle_gamma  31.64673
_cell_volume       133.03424
_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 0.69566 0.69566 0.00000 1.00000
  Zr2 Zr 0.30434 0.30434 0.00000 1.00000
  Zr3 Zr 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.84542 0.84542 0.00000 1.00000
  Ge2 Ge 0.15458 0.15458 0.00000 1.00000
  Pt1 Pt 0.43074 0.93074 0.50000 1.00000
  Pt2 Pt 0.56926 0.06926 0.50000 1.00000
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