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VReIr2

Alexandria ALEX

Alex-ID: agm005747892 · Space group: Cmcm (#63)

Basic Information

Formula
VReIr2
Alex-ID
agm005747892
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
118.36
ų
Cell a
2.7296
Å
Cell b
4.3539
Å
Cell c
10.0527
Å
α angle
90.00
°
β angle
97.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VReIr2
V
2.00 · 25.0%
Re
2.00 · 25.0%
Ir
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2979
eV/atom
Formation energy
-0.1142
eV/atom
Corrected total energy
-79.4907
eV
Raw total energy
-79.4907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
10.7897
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_1005_spg63

Decomposition

VRe Re3Ir VIr3

Computed at

2023-07-13 17:22:38.585086

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: agm005747892).

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 agm005747892
data_agm005747892
_cell_length_a     2.72959
_cell_length_b     4.35391
_cell_length_c     10.05269
_cell_angle_alpha  89.99997
_cell_angle_beta   97.80266
_cell_angle_gamma  90.00017
_cell_volume       118.36380
_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 0.59420 0.25000 0.18840 1.00000
  V2 V 0.40580 0.75000 0.81160 1.00000
  Re1 Re 0.22645 0.25000 0.45290 1.00000
  Re2 Re 0.77355 0.75000 0.54710 1.00000
  Ir1 Ir 0.96977 0.25000 0.93955 1.00000
  Ir2 Ir 0.03023 0.75000 0.06045 1.00000
  Ir3 Ir 0.84469 0.25000 0.68937 1.00000
  Ir4 Ir 0.15531 0.75000 0.31063 1.00000
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