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ZnInRh4

Alexandria ALEX

Alex-ID: agm003751608 · Space group: Pmmm (#47)

Basic Information

Formula
ZnInRh4
Alex-ID
agm003751608
Elements
3
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
95.44
ų
Cell a
2.8250
Å
Cell b
4.4614
Å
Cell c
7.5729
Å
α angle
90.00
°
β angle
90.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnInRh4
Zn
1.00 · 16.7%
In
1.00 · 16.7%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2941
eV/atom
Formation energy
0.0105
eV/atom
Corrected total energy
-33.3904
eV
Raw total energy
-33.3904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5318
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC4_1257_spg10

Decomposition

ZnInRh2 Rh

Computed at

2023-03-27 07:24:29.201387

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: agm003751608).

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 agm003751608
data_agm003751608
_cell_length_a     2.82497
_cell_length_b     4.46136
_cell_length_c     7.57290
_cell_angle_alpha  90.00110
_cell_angle_beta   90.05559
_cell_angle_gamma  89.99885
_cell_volume       95.44272
_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
  Zn1 Zn 0.00139 0.99737 0.49812 1.00000
  In1 In 0.50104 0.49723 0.99817 1.00000
  Rh1 Rh 0.50102 0.99726 0.21130 1.00000
  Rh2 Rh 0.50174 0.99727 0.78493 1.00000
  Rh3 Rh 0.00108 0.49729 0.68045 1.00000
  Rh4 Rh 0.00153 0.49730 0.31587 1.00000
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