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CaZn(H3Rh)2

Alexandria ALEX

Alex-ID: agm007996466 · Space group: C2/c (#15)

Basic Information

Formula
CaZn(H3Rh)2
Alex-ID
agm007996466
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
195.51
ų
Cell a
7.0786
Å
Cell b
7.0786
Å
Cell c
4.4242
Å
α angle
88.68
°
β angle
88.68
°
γ angle
118.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZn(H3Rh)2
Ca
2.00 · 10.0%
Zn
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0974
eV/atom
Formation energy
-0.3328
eV/atom
Corrected total energy
-81.4998
eV
Raw total energy
-81.4998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0723
eV
DOS at Fermi level
3.7744
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_875_spg15

Decomposition

Zn4Rh3 Zn(H2Rh)2 Ca3(H6Rh)2 H2

Computed at

2024-03-15 20:27:42.532296

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: agm007996466).

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 agm007996466
data_agm007996466
_cell_length_a     7.07860
_cell_length_b     7.07860
_cell_length_c     4.42424
_cell_angle_alpha  88.68204
_cell_angle_beta   88.68204
_cell_angle_gamma  118.01860
_cell_volume       195.50604
_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 0.65589 0.34411 0.25000 1.00000
  Ca2 Ca 0.34411 0.65589 0.75000 1.00000
  Zn1 Zn 0.10388 0.89612 0.25000 1.00000
  Zn2 Zn 0.89612 0.10388 0.75000 1.00000
  H1 H 0.66001 0.02404 0.50314 1.00000
  H2 H 0.97596 0.33999 0.99686 1.00000
  H3 H 0.33999 0.97596 0.49686 1.00000
  H4 H 0.02404 0.66001 0.00314 1.00000
  H5 H 0.67181 0.66893 0.52787 1.00000
  H6 H 0.33107 0.32819 0.97213 1.00000
  H7 H 0.32819 0.33107 0.47213 1.00000
  H8 H 0.66893 0.67181 0.02787 1.00000
  H9 H 0.47687 0.82322 0.20258 1.00000
  H10 H 0.17678 0.52313 0.29742 1.00000
  H11 H 0.52313 0.17678 0.79742 1.00000
  H12 H 0.82322 0.47687 0.70258 1.00000
  Rh1 Rh 0.88348 0.72301 0.77365 1.00000
  Rh2 Rh 0.27699 0.11652 0.72635 1.00000
  Rh3 Rh 0.11652 0.27699 0.22635 1.00000
  Rh4 Rh 0.72301 0.88348 0.27365 1.00000
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