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CoH3PtRh

Alexandria ALEX

Alex-ID: agm006997774 · Space group: P2_1/m (#11)

Basic Information

Formula
CoH3PtRh
Alex-ID
agm006997774
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
106.28
ų
Cell a
2.7560
Å
Cell b
6.6724
Å
Cell c
6.8250
Å
α angle
57.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoH3PtRh
Co
2.00 · 16.7%
H
6.00 · 50.0%
Pt
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
0.0488
eV/atom
Corrected total energy
-59.9797
eV
Raw total energy
-59.9797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
5.9271
Total magnetisation
4.2902
μB

Additional Information

Prototype ID

ABCD3_417_spg11

Decomposition

H3Pt Co3Pt CoPt2 H8Rh3

Computed at

2024-03-15 16:39:32.802218

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: agm006997774).

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 agm006997774
data_agm006997774
_cell_length_a     2.75602
_cell_length_b     6.67241
_cell_length_c     6.82500
_cell_angle_alpha  57.86865
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       106.28306
_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
  Co1 Co 0.25000 0.33823 0.65270 1.00000
  Co2 Co 0.75000 0.66177 0.34730 1.00000
  H1 H 0.75000 0.96486 0.31931 1.00000
  H2 H 0.25000 0.03514 0.68069 1.00000
  H3 H 0.25000 0.76449 0.10934 1.00000
  H4 H 0.75000 0.23551 0.89066 1.00000
  H5 H 0.75000 0.66049 0.83489 1.00000
  H6 H 0.25000 0.33951 0.16511 1.00000
  Pt1 Pt 0.25000 0.73863 0.62748 1.00000
  Pt2 Pt 0.75000 0.26137 0.37252 1.00000
  Rh1 Rh 0.25000 0.09482 0.11097 1.00000
  Rh2 Rh 0.75000 0.90518 0.88903 1.00000
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