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V2TcPtRh5

Alexandria ALEX

Alex-ID: agm005176006 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
V2TcPtRh5
Alex-ID
agm005176006
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
271.07
ų
Cell a
7.0225
Å
Cell b
7.0225
Å
Cell c
7.4074
Å
α angle
118.30
°
β angle
118.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2TcPtRh5
V
4.00 · 22.2%
Tc
2.00 · 11.1%
Pt
2.00 · 11.1%
Rh
10.00 · 55.6%

Energy & Stability

Energy above hull
0.5888
eV/atom
Formation energy
0.2064
eV/atom
Corrected total energy
-139.1814
eV
Raw total energy
-139.1814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
20.8557
Total magnetisation
1.6294
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

V2PtRh5 Tc3Pt VRh3 VPtRh

Computed at

2023-01-19 14:10:56.740548

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: agm005176006).

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 agm005176006
data_agm005176006
_cell_length_a     7.02254
_cell_length_b     7.02254
_cell_length_c     7.40739
_cell_angle_alpha  118.29575
_cell_angle_beta   118.29575
_cell_angle_gamma  90.00000
_cell_volume       271.06528
_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 0.11074 0.38926 0.00000 1.00000
  V2 V 0.61074 0.11074 1.00000 1.00000
  V3 V 0.38926 0.88926 0.00000 1.00000
  V4 V 0.88926 0.61074 0.00000 1.00000
  Tc1 Tc 0.25000 0.25000 0.50000 1.00000
  Tc2 Tc 0.75000 0.75000 0.50000 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.91326 0.41326 0.26266 1.00000
  Rh2 Rh 0.65060 0.15060 0.73734 1.00000
  Rh3 Rh 0.08674 0.58674 0.73734 1.00000
  Rh4 Rh 0.15060 0.08674 0.73734 1.00000
  Rh5 Rh 0.58674 0.65060 0.73734 1.00000
  Rh6 Rh 0.84940 0.91326 0.26266 1.00000
  Rh7 Rh 0.41326 0.34940 0.26266 1.00000
  Rh8 Rh 0.34940 0.84940 0.26266 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.00000 0.00000 0.00000 1.00000
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