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Ca(H3Rh)4

Alexandria ALEX

Alex-ID: agm006482292 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca(H3Rh)4
Alex-ID
agm006482292
Elements
3
Sites
17
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
156.28
ų
Cell a
5.8774
Å
Cell b
5.8774
Å
Cell c
5.8774
Å
α angle
109.76
°
β angle
109.76
°
γ angle
108.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(H3Rh)4
Ca
1.00 · 5.9%
H
12.00 · 70.6%
Rh
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
-0.1584
eV/atom
Corrected total energy
-72.9776
eV
Raw total energy
-72.9776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.8912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

CaH7Rh2 H8Rh3 CaH3Rh

Computed at

2024-02-26 10:34:45

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: agm006482292).

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 agm006482292
data_agm006482292
_cell_length_a     5.87744
_cell_length_b     5.87744
_cell_length_c     5.87744
_cell_angle_alpha  109.76028
_cell_angle_beta   109.76028
_cell_angle_gamma  108.89463
_cell_volume       156.28222
_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 0.00000 1.00000
  H1 H 0.28019 0.54161 0.26142 1.00000
  H2 H 0.25864 0.25864 0.51728 1.00000
  H3 H 0.54161 0.28019 0.26142 1.00000
  H4 H 0.25864 0.74136 0.00000 1.00000
  H5 H 0.45839 0.71981 0.73858 1.00000
  H6 H 0.74136 0.74136 0.48272 1.00000
  H7 H 0.98124 0.71981 0.26142 1.00000
  H8 H 0.01876 0.28019 0.73858 1.00000
  H9 H 0.74136 0.25864 0.00000 1.00000
  H10 H 0.28019 0.01876 0.73858 1.00000
  H11 H 0.71981 0.98124 0.26142 1.00000
  H12 H 0.71981 0.45839 0.73858 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  Rh4 Rh 0.50000 0.00000 0.00000 1.00000
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