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V4ZnRh15

Alexandria ALEX

Alex-ID: agm052881160 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
V4ZnRh15
Alex-ID
agm052881160
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
277.95
ų
Cell a
3.8128
Å
Cell b
3.8128
Å
Cell c
19.1198
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4ZnRh15
V
4.00 · 20.0%
Zn
1.00 · 5.0%
Rh
15.00 · 75.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.3413
eV/atom
Corrected total energy
-154.8512
eV
Raw total energy
-154.8512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5657
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_6_spg10

Decomposition

VZn5Rh6 VRh5 VRh3

Computed at

2024-10-16 02:53:24.114749

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: agm052881160).

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 agm052881160
data_agm052881160
_cell_length_a     3.81280
_cell_length_b     3.81280
_cell_length_c     19.11979
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.95354
_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 0.00000 0.00000 0.19658 1.00000
  V2 V 0.00000 0.00000 0.39948 1.00000
  V3 V 0.00000 0.00000 0.60052 1.00000
  V4 V 0.00000 0.00000 0.80342 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.20277 1.00000
  Rh3 Rh 0.50000 0.50000 0.40062 1.00000
  Rh4 Rh 0.50000 0.50000 0.59938 1.00000
  Rh5 Rh 0.50000 0.50000 0.79723 1.00000
  Rh6 Rh 0.50000 0.00000 0.10425 1.00000
  Rh7 Rh 0.50000 0.00000 0.30184 1.00000
  Rh8 Rh 0.50000 0.00000 0.50000 1.00000
  Rh9 Rh 0.50000 0.00000 0.69816 1.00000
  Rh10 Rh 0.50000 0.00000 0.89575 1.00000
  Rh11 Rh 0.00000 0.50000 0.10425 1.00000
  Rh12 Rh 0.00000 0.50000 0.30184 1.00000
  Rh13 Rh 0.00000 0.50000 0.50000 1.00000
  Rh14 Rh 0.00000 0.50000 0.69816 1.00000
  Rh15 Rh 0.00000 0.50000 0.89575 1.00000
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