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Ca(H2Rh)4

Alexandria ALEX

Alex-ID: agm097448485 · Space group: Cmmm (#65)

Basic Information

Formula
Ca(H2Rh)4
Alex-ID
agm097448485
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
120.35
ų
Cell a
7.1991
Å
Cell b
5.9178
Å
Cell c
4.1832
Å
α angle
135.14
°
β angle
90.06
°
γ angle
101.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(H2Rh)4
Ca
1.00 · 7.7%
H
8.00 · 61.5%
Rh
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-0.2625
eV/atom
Corrected total energy
-60.7383
eV
Raw total energy
-60.7383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
2.7279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_287_spg10

Decomposition

H8Rh3 CaH3Rh Rh

Computed at

2025-06-21 20:08:17

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: agm097448485).

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 agm097448485
data_agm097448485
_cell_length_a     7.19908
_cell_length_b     5.91777
_cell_length_c     4.18318
_cell_angle_alpha  135.13924
_cell_angle_beta   90.06116
_cell_angle_gamma  101.70818
_cell_volume       120.35461
_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 0.50000 0.15376 0.15384 1.00000
  H1 H 0.26515 0.31248 0.58820 1.00000
  H2 H 0.26664 0.75887 0.03572 1.00000
  H3 H 0.73506 0.54860 0.82257 1.00000
  H4 H 0.73488 0.99530 0.71953 1.00000
  H5 H 0.26492 0.75914 0.48514 1.00000
  H6 H 0.73417 0.99307 0.26875 1.00000
  H7 H 0.73330 0.54873 0.27192 1.00000
  H8 H 0.26589 0.31460 0.03898 1.00000
  Rh1 Rh 0.85970 0.83385 0.83316 1.00000
  Rh2 Rh 0.14029 0.47386 0.47446 1.00000
  Rh3 Rh 0.85826 0.33332 0.83305 1.00000
  Rh4 Rh 0.14173 0.97442 0.47467 1.00000
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