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HEAS Data Platform · Materials Science Database

VZn2Rh3

Alexandria ALEX

Alex-ID: agm017683764 · Space group: Cmmm (#65)

Basic Information

Formula
VZn2Rh3
Alex-ID
agm017683764
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
165.50
ų
Cell a
6.7976
Å
Cell b
6.7976
Å
Cell c
5.9826
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VZn2Rh3
V
2.00 · 16.7%
Zn
4.00 · 33.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4600
eV/atom
Corrected total energy
-72.9789
eV
Raw total energy
-72.9789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
6.3937
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

VZn2Rh3

Computed at

2024-09-25 06:24:24.958398

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: agm017683764).

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 agm017683764
data_agm017683764
_cell_length_a     6.79759
_cell_length_b     6.79759
_cell_length_c     5.98263
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.22436
_cell_volume       165.50052
_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
  V1 V 0.34121 0.65879 0.50000 1.00000
  V2 V 0.65879 0.34121 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.33186 0.66814 0.00000 1.00000
  Zn4 Zn 0.66814 0.33186 0.00000 1.00000
  Rh1 Rh 0.82962 0.17038 0.26130 1.00000
  Rh2 Rh 0.50000 0.50000 0.75024 1.00000
  Rh3 Rh 0.17038 0.82962 0.73870 1.00000
  Rh4 Rh 0.82962 0.17038 0.73870 1.00000
  Rh5 Rh 0.17038 0.82962 0.26130 1.00000
  Rh6 Rh 0.50000 0.50000 0.24976 1.00000
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