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Cr(H4Rh3)2

Alexandria ALEX

Alex-ID: agm007349758 · Space group: P-1 (#2)

Basic Information

Formula
Cr(H4Rh3)2
Alex-ID
agm007349758
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
124.83
ų
Cell a
2.8048
Å
Cell b
6.9287
Å
Cell c
7.0431
Å
α angle
67.69
°
β angle
91.22
°
γ angle
99.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(H4Rh3)2
Cr
1.00 · 6.7%
H
8.00 · 53.3%
Rh
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1105
eV/atom
Formation energy
0.0048
eV/atom
Corrected total energy
-79.5778
eV
Raw total energy
-79.5778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
8.2548
Total magnetisation
2.2724
μB

Additional Information

Prototype ID

AB6C8_178_spg147

Decomposition

H8Rh3 CrRh5 Cr2HRh6

Computed at

2024-05-04 04:50:43.596664

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: agm007349758).

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 agm007349758
data_agm007349758
_cell_length_a     2.80483
_cell_length_b     6.92872
_cell_length_c     7.04314
_cell_angle_alpha  67.68685
_cell_angle_beta   91.21704
_cell_angle_gamma  99.32607
_cell_volume       124.83119
_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
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  H1 H 0.34331 0.67337 0.38382 1.00000
  H2 H 0.61447 0.35978 0.90968 1.00000
  H3 H 0.49091 0.94143 0.73529 1.00000
  H4 H 0.65669 0.32663 0.61618 1.00000
  H5 H 0.38553 0.64022 0.09032 1.00000
  H6 H 0.50909 0.05857 0.26471 1.00000
  H7 H 0.13958 0.29259 0.34834 1.00000
  H8 H 0.86042 0.70741 0.65166 1.00000
  Rh1 Rh 0.94751 0.87650 0.36617 1.00000
  Rh2 Rh 0.30042 0.51657 0.67311 1.00000
  Rh3 Rh 0.90618 0.71167 0.91261 1.00000
  Rh4 Rh 0.05249 0.12350 0.63383 1.00000
  Rh5 Rh 0.69958 0.48343 0.32689 1.00000
  Rh6 Rh 0.09382 0.28833 0.08739 1.00000
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