Navigation

HEAS Data Platform · Materials Science Database

Ac2ErBi3

Alexandria ALEX

Alex-ID: agm005691474 · Space group: C2/m (#12)

Basic Information

Formula
Ac2ErBi3
Alex-ID
agm005691474
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
452.10
ų
Cell a
8.2177
Å
Cell b
8.2177
Å
Cell c
8.2067
Å
α angle
99.65
°
β angle
99.65
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2ErBi3
Ac
4.00 · 33.3%
Er
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-0.9108
eV/atom
Corrected total energy
-59.7743
eV
Raw total energy
-59.7743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4086
eV
DOS at Fermi level
1.8928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

ErBi AcBi

Computed at

2023-08-17 17:48:51.657144

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: agm005691474).

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 agm005691474
data_agm005691474
_cell_length_a     8.21765
_cell_length_b     8.21766
_cell_length_c     8.20672
_cell_angle_alpha  99.64924
_cell_angle_beta   99.64916
_cell_angle_gamma  120.01459
_cell_volume       452.09976
_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 0.83334 0.16666 0.50000 1.00000
  Ac2 Ac 0.33333 0.66667 0.00000 1.00000
  Ac3 Ac 0.17124 0.82876 0.50000 1.00000
  Ac4 Ac 0.49544 0.50456 0.50000 1.00000
  Er1 Er 0.00193 0.99808 1.00000 1.00000
  Er2 Er 0.66474 0.33526 0.00000 1.00000
  Bi1 Bi 0.60481 0.93815 0.77071 1.00000
  Bi2 Bi 0.06185 0.39518 0.22929 1.00000
  Bi3 Bi 0.90773 0.58801 0.76505 1.00000
  Bi4 Bi 0.25468 0.24106 0.76505 1.00000
  Bi5 Bi 0.41199 0.09227 0.23495 1.00000
  Bi6 Bi 0.75895 0.74532 0.23495 1.00000
Get direct link