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AcZnBRh3

Alexandria ALEX

Alex-ID: agm005044580 · Space group: Cmcm (#63)

Basic Information

Formula
AcZnBRh3
Alex-ID
agm005044580
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
213.50
ų
Cell a
5.9261
Å
Cell b
5.8994
Å
Cell c
6.7820
Å
α angle
115.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcZnBRh3
Ac
2.00 · 16.7%
Zn
2.00 · 16.7%
B
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0878
eV/atom
Formation energy
-0.5019
eV/atom
Corrected total energy
-74.2601
eV
Raw total energy
-74.2601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_372_spg63

Decomposition

Ac2(ZnRh)5 Ac(ZnRh)2 AcBRh3 Ac2(B2Rh3)3

Computed at

2022-07-25 14:35:53.592850

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: agm005044580).

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 agm005044580
data_agm005044580
_cell_length_a     5.92613
_cell_length_b     5.89943
_cell_length_c     6.78196
_cell_angle_alpha  115.78122
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.50174
_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
  Ac1 Ac 0.75000 0.25288 0.50577 1.00000
  Ac2 Ac 0.25000 0.74712 0.49423 1.00000
  Zn1 Zn 0.25000 0.38374 0.76748 1.00000
  Zn2 Zn 0.75000 0.61626 0.23252 1.00000
  B1 B 0.25000 0.00978 0.01957 1.00000
  B2 B 0.75000 0.99022 0.98043 1.00000
  Rh1 Rh 0.25000 0.17965 0.35930 1.00000
  Rh2 Rh 0.00000 0.24262 0.00000 1.00000
  Rh3 Rh 0.50000 0.75738 0.00000 1.00000
  Rh4 Rh 0.50000 0.24262 0.00000 1.00000
  Rh5 Rh 0.00000 0.75738 0.00000 1.00000
  Rh6 Rh 0.75000 0.82035 0.64070 1.00000
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