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CaZnH6Rh

Alexandria ALEX

Alex-ID: agm007016359 · Space group: Imma (#74)

Basic Information

Formula
CaZnH6Rh
Alex-ID
agm007016359
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
163.47
ų
Cell a
6.1038
Å
Cell b
6.1038
Å
Cell c
6.1038
Å
α angle
110.09
°
β angle
124.64
°
γ angle
95.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZnH6Rh
Ca
2.00 · 11.1%
Zn
2.00 · 11.1%
H
12.00 · 66.7%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1603
eV/atom
Formation energy
-0.2626
eV/atom
Corrected total energy
-64.8668
eV
Raw total energy
-64.8668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

Zn3Rh Ca3(H6Rh)2 H2

Computed at

2024-10-15 10:30:16.801236

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: agm007016359).

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 agm007016359
data_agm007016359
_cell_length_a     6.10380
_cell_length_b     6.10380
_cell_length_c     6.10380
_cell_angle_alpha  110.08524
_cell_angle_beta   124.64282
_cell_angle_gamma  95.05567
_cell_volume       163.47075
_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 0.86382 0.11382 0.75000 1.00000
  Ca2 Ca 0.13618 0.88618 0.25000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  H1 H 0.49343 0.24343 0.25000 1.00000
  H2 H 0.86443 0.61443 0.25000 1.00000
  H3 H 0.84930 0.12331 0.18625 1.00000
  H4 H 0.43706 0.66305 0.31375 1.00000
  H5 H 0.43706 0.12331 0.77401 1.00000
  H6 H 0.84930 0.66305 0.72599 1.00000
  H7 H 0.50657 0.75657 0.75000 1.00000
  H8 H 0.13557 0.38557 0.75000 1.00000
  H9 H 0.15070 0.87669 0.81375 1.00000
  H10 H 0.56294 0.33695 0.68625 1.00000
  H11 H 0.56294 0.87669 0.22599 1.00000
  H12 H 0.15070 0.33695 0.27401 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
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