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Zr5FePt2

Alexandria ALEX

Alex-ID: agm005998980 · Space group: Pbam (#55)

Basic Information

Formula
Zr5FePt2
Alex-ID
agm005998980
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
319.37
ų
Cell a
4.1757
Å
Cell b
7.2695
Å
Cell c
10.5209
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5FePt2
Zr
10.00 · 62.5%
Fe
2.00 · 12.5%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-0.5722
eV/atom
Corrected total energy
-135.9148
eV
Raw total energy
-135.9147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
17.9073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_138_spg55

Decomposition

Zr3Fe Zr2Pt ZrFe2

Computed at

2023-08-24 15:24:56

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: agm005998980).

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 agm005998980
data_agm005998980
_cell_length_a     4.17570
_cell_length_b     7.26954
_cell_length_c     10.52086
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.36555
_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 0.00000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.50000 0.00000 1.00000
  Zr3 Zr 0.00000 0.85447 0.20564 1.00000
  Zr4 Zr 0.00000 0.14553 0.79436 1.00000
  Zr5 Zr 0.00000 0.64553 0.70564 1.00000
  Zr6 Zr 0.00000 0.35447 0.29436 1.00000
  Zr7 Zr 0.50000 0.68043 0.42106 1.00000
  Zr8 Zr 0.50000 0.31957 0.57894 1.00000
  Zr9 Zr 0.50000 0.81957 0.92106 1.00000
  Zr10 Zr 0.50000 0.18043 0.07894 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.56909 0.16630 1.00000
  Pt2 Pt 0.50000 0.43091 0.83370 1.00000
  Pt3 Pt 0.50000 0.93091 0.66630 1.00000
  Pt4 Pt 0.50000 0.06909 0.33370 1.00000
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