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GaPt14Rh

Alexandria ALEX

Alex-ID: agm005808595 · Space group: Amm2 (#38)

Basic Information

Formula
GaPt14Rh
Alex-ID
agm005808595
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
248.87
ų
Cell a
5.5753
Å
Cell b
5.5753
Å
Cell c
9.2490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaPt14Rh
Ga
1.00 · 6.3%
Pt
14.00 · 87.5%
Rh
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-0.0455
eV/atom
Corrected total energy
-96.3413
eV
Raw total energy
-96.3413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
28.3488
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC14_20_spg38

Decomposition

Pt3Rh2 GaPt3 Pt

Computed at

2023-07-18 18:18:32.372497

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: agm005808595).

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 agm005808595
data_agm005808595
_cell_length_a     5.57527
_cell_length_b     5.57527
_cell_length_c     9.24903
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.04160
_cell_volume       248.87229
_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
  Ga1 Ga 0.54318 0.45682 0.50000 1.00000
  Pt1 Pt 0.20614 0.79386 0.00000 1.00000
  Pt2 Pt 0.70636 0.29364 0.00000 1.00000
  Pt3 Pt 0.04401 0.45411 0.50000 1.00000
  Pt4 Pt 0.20788 0.29392 0.00000 1.00000
  Pt5 Pt 0.54589 0.95599 0.50000 1.00000
  Pt6 Pt 0.70608 0.79212 0.00000 1.00000
  Pt7 Pt 0.37494 0.12693 0.74337 1.00000
  Pt8 Pt 0.37494 0.12693 0.25663 1.00000
  Pt9 Pt 0.87307 0.62506 0.74337 1.00000
  Pt10 Pt 0.87307 0.62506 0.25663 1.00000
  Pt11 Pt 0.37552 0.62448 0.74640 1.00000
  Pt12 Pt 0.37552 0.62448 0.25360 1.00000
  Pt13 Pt 0.87572 0.12428 0.74893 1.00000
  Pt14 Pt 0.87572 0.12428 0.25107 1.00000
  Rh1 Rh 0.04197 0.95803 0.50000 1.00000
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