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ZnBRh3

Alexandria ALEX

Alex-ID: agm005809397 · Space group: C2/m (#12)

Basic Information

Formula
ZnBRh3
Alex-ID
agm005809397
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.58
ų
Cell a
5.5220
Å
Cell b
5.5223
Å
Cell c
5.3080
Å
α angle
99.48
°
β angle
99.48
°
γ angle
119.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnBRh3
Zn
2.00 · 20.0%
B
2.00 · 20.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1354
eV/atom
Formation energy
-0.2091
eV/atom
Corrected total energy
-62.1114
eV
Raw total energy
-62.1114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
6.4851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7378_spg12

Decomposition

ZnBRh2 Rh

Computed at

2023-07-02 23:40:18.680942

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: agm005809397).

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 agm005809397
data_agm005809397
_cell_length_a     5.52203
_cell_length_b     5.52234
_cell_length_c     5.30804
_cell_angle_alpha  99.47992
_cell_angle_beta   99.47839
_cell_angle_gamma  119.21502
_cell_volume       133.58107
_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
  Zn1 Zn 0.77481 0.27481 0.53056 1.00000
  Zn2 Zn 0.22519 0.72519 0.46944 1.00000
  B1 B 0.65616 0.84383 1.00000 1.00000
  B2 B 0.34384 0.15617 0.00000 1.00000
  Rh1 Rh 0.23060 0.73060 0.97284 1.00000
  Rh2 Rh 0.76940 0.26940 0.02716 1.00000
  Rh3 Rh 0.07698 0.06503 0.27117 1.00000
  Rh4 Rh 0.43497 0.42302 0.72883 1.00000
  Rh5 Rh 0.92302 0.93497 0.72883 1.00000
  Rh6 Rh 0.56503 0.57698 0.27117 1.00000
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