Navigation

HEAS Data Platform · Materials Science Database

Zr3Re7B2

Alexandria ALEX

Alex-ID: agm101446972 · Space group: R-3m (#166)

Basic Information

Formula
Zr3Re7B2
Alex-ID
agm101446972
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
187.61
ų
Cell a
8.0475
Å
Cell b
8.0475
Å
Cell c
8.0475
Å
α angle
39.24
°
β angle
39.24
°
γ angle
39.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Re7B2
Zr
3.00 · 25.0%
Re
7.00 · 58.3%
B
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1709
eV/atom
Formation energy
-0.2717
eV/atom
Corrected total energy
-129.3961
eV
Raw total energy
-129.3961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Zr5Re24 ZrRe2 ZrB2

Computed at

2025-05-15 12:03:39

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: agm101446972).

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 agm101446972
data_agm101446972
_cell_length_a     8.04754
_cell_length_b     8.04754
_cell_length_c     8.04754
_cell_angle_alpha  39.23706
_cell_angle_beta   39.23706
_cell_angle_gamma  39.23706
_cell_volume       187.61082
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.85626 0.85626 0.85626 1.00000
  Zr3 Zr 0.14374 0.14374 0.14374 1.00000
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Re2 Re 0.42604 0.42604 0.93362 1.00000
  Re3 Re 0.93362 0.42604 0.42604 1.00000
  Re4 Re 0.42604 0.93362 0.42604 1.00000
  Re5 Re 0.57396 0.57396 0.06638 1.00000
  Re6 Re 0.57396 0.06638 0.57396 1.00000
  Re7 Re 0.06638 0.57396 0.57396 1.00000
  B1 B 0.66525 0.66525 0.66525 1.00000
  B2 B 0.33475 0.33475 0.33475 1.00000
Get direct link