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LaZn(H4Rh)2

Alexandria ALEX

Alex-ID: agm007446646 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LaZn(H4Rh)2
Alex-ID
agm007446646
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
111.08
ų
Cell a
4.6649
Å
Cell b
3.6848
Å
Cell c
7.3250
Å
α angle
79.14
°
β angle
72.91
°
γ angle
67.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZn(H4Rh)2
La
1.00 · 8.3%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1031
eV/atom
Formation energy
-0.3303
eV/atom
Corrected total energy
-50.7903
eV
Raw total energy
-50.7903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.4878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

Zn4Rh3 Zn(H2Rh)2 LaH6Rh H2

Computed at

2024-02-09 00:53:42

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: agm007446646).

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 agm007446646
data_agm007446646
_cell_length_a     4.66489
_cell_length_b     3.68481
_cell_length_c     7.32501
_cell_angle_alpha  79.14483
_cell_angle_beta   72.91152
_cell_angle_gamma  67.89654
_cell_volume       111.07668
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  H1 H 0.42937 0.30716 0.93832 1.00000
  H2 H 0.54087 0.10931 0.30171 1.00000
  H3 H 0.94116 0.42278 0.24807 1.00000
  H4 H 0.57063 0.69284 0.06168 1.00000
  H5 H 0.05884 0.57722 0.75193 1.00000
  H6 H 0.45913 0.89069 0.69829 1.00000
  H7 H 0.85088 0.15324 0.66007 1.00000
  H8 H 0.14912 0.84676 0.33993 1.00000
  Rh1 Rh 0.54153 0.60441 0.29844 1.00000
  Rh2 Rh 0.45847 0.39559 0.70156 1.00000
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