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PaVRe

Alexandria ALEX

Alex-ID: agm005697987 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
PaVRe
Alex-ID
agm005697987
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
108.04
ų
Cell a
4.9406
Å
Cell b
5.3646
Å
Cell c
5.3646
Å
α angle
65.12
°
β angle
62.58
°
γ angle
62.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaVRe
Pa
2.00 · 33.3%
V
2.00 · 33.3%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1033
eV/atom
Formation energy
-0.1345
eV/atom
Corrected total energy
-62.9376
eV
Raw total energy
-62.9376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0539
eV
DOS at Fermi level
8.5129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Pa2Re V7Re5 Pa

Computed at

2023-06-18 14:12:07.077552

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: agm005697987).

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 agm005697987
data_agm005697987
_cell_length_a     4.94065
_cell_length_b     5.36457
_cell_length_c     5.36457
_cell_angle_alpha  65.12064
_cell_angle_beta   62.58136
_cell_angle_gamma  62.58135
_cell_volume       108.03504
_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
  Pa1 Pa 0.86876 0.38124 0.38124 1.00000
  Pa2 Pa 0.13124 0.61876 0.61876 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Re2 Re 0.50000 0.00000 0.50000 1.00000
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