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CaH8Pt2Rh

Alexandria ALEX

Alex-ID: agm007257971 · Space group: C2/m (#12)

Basic Information

Formula
CaH8Pt2Rh
Alex-ID
agm007257971
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.02
ų
Cell a
5.3362
Å
Cell b
5.3362
Å
Cell c
6.8620
Å
α angle
50.72
°
β angle
50.72
°
γ angle
53.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaH8Pt2Rh
Ca
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1795
eV/atom
Formation energy
-0.1782
eV/atom
Corrected total energy
-49.5859
eV
Raw total energy
-49.5859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

Pt3Rh2 CaH6Pt H8Rh3 Pt

Computed at

2024-02-09 11:53:10

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: agm007257971).

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 agm007257971
data_agm007257971
_cell_length_a     5.33624
_cell_length_b     5.33624
_cell_length_c     6.86201
_cell_angle_alpha  50.71534
_cell_angle_beta   50.71534
_cell_angle_gamma  53.78417
_cell_volume       111.02366
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  H1 H 0.26990 0.26990 0.71381 1.00000
  H2 H 0.29019 0.79298 0.76463 1.00000
  H3 H 0.79298 0.29019 0.76463 1.00000
  H4 H 0.73010 0.73010 0.28619 1.00000
  H5 H 0.70981 0.20702 0.23537 1.00000
  H6 H 0.20702 0.70981 0.23537 1.00000
  H7 H 0.35181 0.35181 0.11133 1.00000
  H8 H 0.64819 0.64819 0.88867 1.00000
  Pt1 Pt 0.37167 0.37167 0.86122 1.00000
  Pt2 Pt 0.62833 0.62833 0.13878 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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