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ZnPtRh14

Alexandria ALEX

Alex-ID: agm005808705 · Space group: Amm2 (#38)

Basic Information

Formula
ZnPtRh14
Alex-ID
agm005808705
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
228.07
ų
Cell a
5.4356
Å
Cell b
5.4356
Å
Cell c
8.9095
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnPtRh14
Zn
1.00 · 6.3%
Pt
1.00 · 6.3%
Rh
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-0.0302
eV/atom
Corrected total energy
-110.7704
eV
Raw total energy
-110.7704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
21.7036
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC14_20_spg38

Decomposition

ZnPt Rh

Computed at

2023-07-19 07:06:53.397236

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: agm005808705).

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 agm005808705
data_agm005808705
_cell_length_a     5.43556
_cell_length_b     5.43556
_cell_length_c     8.90946
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.95330
_cell_volume       228.07353
_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
  Zn1 Zn 0.54166 0.45834 0.50000 1.00000
  Pt1 Pt 0.04109 0.95891 0.50000 1.00000
  Rh1 Rh 0.20817 0.79183 0.00000 1.00000
  Rh2 Rh 0.70789 0.29211 0.00000 1.00000
  Rh3 Rh 0.04035 0.45628 0.50000 1.00000
  Rh4 Rh 0.20896 0.29226 0.00000 1.00000
  Rh5 Rh 0.54372 0.95965 0.50000 1.00000
  Rh6 Rh 0.70774 0.79104 0.00000 1.00000
  Rh7 Rh 0.37671 0.12577 0.75109 1.00000
  Rh8 Rh 0.37671 0.12577 0.24891 1.00000
  Rh9 Rh 0.87423 0.62329 0.75109 1.00000
  Rh10 Rh 0.87423 0.62329 0.24891 1.00000
  Rh11 Rh 0.37499 0.62501 0.74944 1.00000
  Rh12 Rh 0.37499 0.62501 0.25056 1.00000
  Rh13 Rh 0.87427 0.12573 0.75055 1.00000
  Rh14 Rh 0.87427 0.12573 0.24945 1.00000
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