Navigation

HEAS Data Platform · Materials Science Database

ZrBRh3

Alexandria ALEX

Alex-ID: agm003041024 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
ZrBRh3
Alex-ID
agm003041024
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
289.69
ų
Cell a
12.5408
Å
Cell b
7.7643
Å
Cell c
7.7643
Å
α angle
78.68
°
β angle
125.70
°
γ angle
54.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrBRh3
B
4.00 · 20.0%
Rh
12.00 · 60.0%
Zr
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2660
eV/atom
Formation energy
-0.5063
eV/atom
Corrected total energy
-159.2464
eV
Raw total energy
-159.2464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
13.7429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_302_spg15

Decomposition

Zr3B2Rh9 BRh ZrB2

Computed at

2016-03-31 21:26:35

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: agm003041024).

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 agm003041024
data_agm003041024
_cell_length_a     12.54080
_cell_length_b     7.76430
_cell_length_c     7.76430
_cell_angle_alpha  78.68040
_cell_angle_beta   125.69818
_cell_angle_gamma  54.30182
_cell_volume       289.69187
_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
  B1 B 0.75000 0.18165 0.68165 1.00000
  B2 B 0.25000 0.81835 0.31835 1.00000
  B3 B 0.75000 0.42925 0.92925 1.00000
  B4 B 0.25000 0.57075 0.07075 1.00000
  Rh1 Rh 0.50598 0.30295 0.57364 1.00000
  Rh2 Rh 0.99402 0.07364 0.80295 1.00000
  Rh3 Rh 0.49402 0.69705 0.42636 1.00000
  Rh4 Rh 0.00598 0.92636 0.19705 1.00000
  Rh5 Rh 0.99508 0.32485 0.06498 1.00000
  Rh6 Rh 0.50492 0.56498 0.82485 1.00000
  Rh7 Rh 0.00492 0.67515 0.93502 1.00000
  Rh8 Rh 0.49508 0.43502 0.17515 1.00000
  Rh9 Rh 0.97099 0.59129 0.27453 1.00000
  Rh10 Rh 0.52901 0.77453 0.09129 1.00000
  Rh11 Rh 0.02901 0.40871 0.72547 1.00000
  Rh12 Rh 0.47099 0.22547 0.90871 1.00000
  Zr1 Zr 0.44888 0.01481 0.66064 1.00000
  Zr2 Zr 0.05112 0.16064 0.51481 1.00000
  Zr3 Zr 0.55112 0.98519 0.33936 1.00000
  Zr4 Zr 0.94888 0.83936 0.48519 1.00000
Get direct link