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ReB2H7

Alexandria ALEX

Alex-ID: agm006197702 · Space group: P1 (#1)

Basic Information

Formula
ReB2H7
Alex-ID
agm006197702
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
76.87
ų
Cell a
3.0652
Å
Cell b
10.2527
Å
Cell c
3.0713
Å
α angle
76.05
°
β angle
55.72
°
γ angle
76.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReB2H7
Re
1.00 · 10.0%
B
2.00 · 20.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.2491
eV/atom
Formation energy
0.0941
eV/atom
Corrected total energy
-47.5405
eV
Raw total energy
-47.5405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2478
eV
DOS at Fermi level
0.3628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_810_spg1

Decomposition

ReB BH9 ReB2

Computed at

2024-01-02 10:02:23

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: agm006197702).

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 agm006197702
data_agm006197702
_cell_length_a     3.06521
_cell_length_b     10.25272
_cell_length_c     3.07125
_cell_angle_alpha  76.05102
_cell_angle_beta   55.72137
_cell_angle_gamma  76.72991
_cell_volume       76.87180
_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
  Re1 Re 0.03572 0.98375 0.03437 1.00000
  B1 B 0.67136 0.79752 0.67455 1.00000
  B2 B 0.28612 0.12663 0.25762 1.00000
  H1 H 0.49625 0.49786 0.32230 1.00000
  H2 H 0.20405 0.80995 0.19566 1.00000
  H3 H 0.29657 0.44869 0.44158 1.00000
  H4 H 0.56072 0.70819 0.56423 1.00000
  H5 H 0.89268 0.72427 0.89096 1.00000
  H6 H 0.19200 0.24804 0.19688 1.00000
  H7 H 0.86452 0.15510 0.92186 1.00000
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