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KZrSb2Pt5

Alexandria ALEX

Alex-ID: agm061553036 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
KZrSb2Pt5
Alex-ID
agm061553036
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
200.53
ų
Cell a
4.0870
Å
Cell b
4.0870
Å
Cell c
12.0053
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZrSb2Pt5
K
1.00 · 11.1%
Zr
1.00 · 11.1%
Sb
2.00 · 22.2%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7622
eV/atom
Corrected total energy
-54.9585
eV
Raw total energy
-54.9585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_234_spg123

Decomposition

KZrSb2Pt5

Computed at

2024-10-14 05:12:09.862890

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: agm061553036).

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 agm061553036
data_agm061553036
_cell_length_a     4.08703
_cell_length_b     4.08703
_cell_length_c     12.00530
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.53396
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.18890 1.00000
  Sb2 Sb 0.50000 0.50000 0.81110 1.00000
  Pt1 Pt 0.00000 0.50000 0.33461 1.00000
  Pt2 Pt 0.50000 0.00000 0.33461 1.00000
  Pt3 Pt 0.00000 0.50000 0.66539 1.00000
  Pt4 Pt 0.50000 0.00000 0.66539 1.00000
  Pt5 Pt 0.50000 0.50000 0.50000 1.00000
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