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ZrCd2Pt5

Alexandria ALEX

Alex-ID: agm005961920 · Space group: I4/mmm (#139)

Basic Information

Formula
ZrCd2Pt5
Alex-ID
agm005961920
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
137.08
ų
Cell a
4.1162
Å
Cell b
4.1162
Å
Cell c
8.5981
Å
α angle
103.85
°
β angle
103.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCd2Pt5
Zr
1.00 · 12.5%
Cd
2.00 · 25.0%
Pt
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.6240
eV/atom
Corrected total energy
-45.8274
eV
Raw total energy
-45.8274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_554_spg139

Decomposition

CdPt ZrPt3

Computed at

2023-09-06 08:04:13

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: agm005961920).

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 agm005961920
data_agm005961920
_cell_length_a     4.11620
_cell_length_b     4.11620
_cell_length_c     8.59809
_cell_angle_alpha  103.84925
_cell_angle_beta   103.84919
_cell_angle_gamma  90.00000
_cell_volume       137.07776
_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 0.00000 1.00000
  Cd1 Cd 0.74645 0.74645 0.49290 1.00000
  Cd2 Cd 0.25355 0.25355 0.50710 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.87847 0.37847 0.75694 1.00000
  Pt3 Pt 0.37847 0.87847 0.75694 1.00000
  Pt4 Pt 0.12153 0.62153 0.24306 1.00000
  Pt5 Pt 0.62153 0.12153 0.24306 1.00000
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