Navigation

HEAS Data Platform · Materials Science Database

CaGe(H3Rh)2

Alexandria ALEX

Alex-ID: agm007996181 · Space group: Cmcm (#63)

Basic Information

Formula
CaGe(H3Rh)2
Alex-ID
agm007996181
Elements
4
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
203.23
ų
Cell a
7.2971
Å
Cell b
7.2971
Å
Cell c
4.2546
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.22
°

Composition

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

Energy & Stability

Energy above hull
0.1413
eV/atom
Formation energy
-0.3123
eV/atom
Corrected total energy
-87.7670
eV
Raw total energy
-87.7670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4304
eV
DOS at Fermi level
3.3057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_875_spg15

Decomposition

Ge2Rh3 GeH8 Ca3(H6Rh)2 H2

Computed at

2024-03-05 13:47:47.880650

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: agm007996181).

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 agm007996181
data_agm007996181
_cell_length_a     7.29711
_cell_length_b     7.29711
_cell_length_c     4.25460
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.22158
_cell_volume       203.23489
_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 0.15872 0.84128 0.75000 1.00000
  Ca2 Ca 0.84128 0.15872 0.25000 1.00000
  Ge1 Ge 0.58555 0.41445 0.75000 1.00000
  Ge2 Ge 0.41445 0.58555 0.25000 1.00000
  H1 H 0.06513 0.43859 0.53634 1.00000
  H2 H 0.56141 0.93487 0.96366 1.00000
  H3 H 0.93487 0.56141 0.46366 1.00000
  H4 H 0.43859 0.06513 0.03634 1.00000
  H5 H 0.17111 0.17111 0.50000 1.00000
  H6 H 0.82889 0.82889 0.00000 1.00000
  H7 H 0.82889 0.82889 0.50000 1.00000
  H8 H 0.17111 0.17111 0.00000 1.00000
  H9 H 0.06513 0.43859 0.96366 1.00000
  H10 H 0.56141 0.93487 0.53634 1.00000
  H11 H 0.93487 0.56141 0.03634 1.00000
  H12 H 0.43859 0.06513 0.46366 1.00000
  Rh1 Rh 0.38420 0.21870 0.25000 1.00000
  Rh2 Rh 0.78130 0.61580 0.25000 1.00000
  Rh3 Rh 0.61580 0.78130 0.75000 1.00000
  Rh4 Rh 0.21870 0.38420 0.75000 1.00000
Get direct link