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V3ZnRh4

Alexandria ALEX

Alex-ID: agm005991332 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
V3ZnRh4
Alex-ID
agm005991332
Elements
3
Sites
16
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
219.92
ų
Cell a
4.5375
Å
Cell b
5.5496
Å
Cell c
8.7335
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3ZnRh4
Zn
2.00 · 12.5%
Rh
8.00 · 50.0%
V
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-0.3638
eV/atom
Corrected total energy
-121.9008
eV
Raw total energy
-121.9008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
14.9075
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_266_spg51

Decomposition

VZn2Rh3 VRh

Computed at

2023-10-07 15:58:05.193812

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: agm005991332).

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 agm005991332
data_agm005991332
_cell_length_a     4.53751
_cell_length_b     5.54959
_cell_length_c     8.73352
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.92155
_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 0.00000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.75319 0.00000 1.00000
  Rh2 Rh 0.50000 0.75319 0.50000 1.00000
  Rh3 Rh 0.50000 0.24681 0.00000 1.00000
  Rh4 Rh 0.50000 0.24681 0.50000 1.00000
  Rh5 Rh 0.11937 0.74803 0.75000 1.00000
  Rh6 Rh 0.88063 0.74803 0.25000 1.00000
  Rh7 Rh 0.88063 0.25197 0.25000 1.00000
  Rh8 Rh 0.11937 0.25197 0.75000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  V3 V 0.62487 0.00000 0.75000 1.00000
  V4 V 0.37513 0.00000 0.25000 1.00000
  V5 V 0.63263 0.50000 0.75000 1.00000
  V6 V 0.36737 0.50000 0.25000 1.00000
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