Navigation

HEAS Data Platform · Materials Science Database

Ac3(BiRh)4

Alexandria ALEX

Alex-ID: agm005708245 · Space group: Immm (#71)

Basic Information

Formula
Ac3(BiRh)4
Alex-ID
agm005708245
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
297.02
ų
Cell a
4.8298
Å
Cell b
4.5380
Å
Cell c
13.9509
Å
α angle
99.36
°
β angle
99.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(BiRh)4
Ac
3.00 · 27.3%
Bi
4.00 · 36.4%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
-0.5801
eV/atom
Corrected total energy
-63.6365
eV
Raw total energy
-63.6365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
8.6392
Total magnetisation
0.1349
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

AcBi2Rh AcBiRh2 AcBi

Computed at

2023-06-29 23:08:13.892441

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: agm005708245).

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 agm005708245
data_agm005708245
_cell_length_a     4.82976
_cell_length_b     4.53798
_cell_length_c     13.95089
_cell_angle_alpha  99.36025
_cell_angle_beta   99.96801
_cell_angle_gamma  90.00001
_cell_volume       297.01635
_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 0.34692 0.84692 0.69385 1.00000
  Ac2 Ac 0.65308 0.15308 0.30615 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.80339 0.30339 0.60678 1.00000
  Bi2 Bi 0.44327 0.44327 0.88653 1.00000
  Bi3 Bi 0.55673 0.55673 0.11347 1.00000
  Bi4 Bi 0.19661 0.69661 0.39322 1.00000
  Rh1 Rh 0.25214 0.25214 0.50428 1.00000
  Rh2 Rh 0.09696 0.59696 0.19391 1.00000
  Rh3 Rh 0.90304 0.40304 0.80609 1.00000
  Rh4 Rh 0.74786 0.74786 0.49572 1.00000
Get direct link