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Zr3MoPt2

Alexandria ALEX

Alex-ID: agm042889550 · Space group: P-3m1 (#164)

Basic Information

Formula
Zr3MoPt2
Alex-ID
agm042889550
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
224.73
ų
Cell a
4.7312
Å
Cell b
4.7312
Å
Cell c
11.5929
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3MoPt2
Zr
6.00 · 50.0%
Mo
2.00 · 16.7%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
-0.6584
eV/atom
Corrected total energy
-105.2043
eV
Raw total energy
-105.2043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

Zr2Pt ZrMo2 ZrPt

Computed at

2025-04-14 15:15:55

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: agm042889550).

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 agm042889550
data_agm042889550
_cell_length_a     4.73117
_cell_length_b     4.73117
_cell_length_c     11.59289
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       224.72947
_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 0.33333 0.66667 0.41801 1.00000
  Zr2 Zr 0.66667 0.33333 0.08636 1.00000
  Zr3 Zr 0.00000 0.00000 0.74855 1.00000
  Zr4 Zr 0.00000 0.00000 0.25145 1.00000
  Zr5 Zr 0.33333 0.66667 0.91364 1.00000
  Zr6 Zr 0.66667 0.33333 0.58199 1.00000
  Mo1 Mo 0.33333 0.66667 0.66817 1.00000
  Mo2 Mo 0.66667 0.33333 0.33183 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.33333 0.66667 0.17517 1.00000
  Pt3 Pt 0.66667 0.33333 0.82483 1.00000
  Pt4 Pt 0.00000 0.00000 0.00000 1.00000
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