Er2(BeAu3)3

Alexandria ALEX

Alex-ID: agm005628366 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Er2(BeAu3)3

Alex-ID

agm005628366

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

484.80

Å³

Cell a

7.7913

Cell b

7.7913

Cell c

10.2778

α angle

89.79

β angle

112.38

γ angle

120.17

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Er2(BeAu3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0269

eV/atom

Formation energy

-0.4472

eV/atom

Corrected total energy

-112.1241

Raw total energy

-112.1241

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

9.0986

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C9_16_spg15

Decomposition

ErAu3 BeAu

Computed at

2023-06-14 01:43:16.630707

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: agm005628366).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005628366
data_agm005628366
_cell_length_a     7.79129
_cell_length_b     7.79129
_cell_length_c     10.27778
_cell_angle_alpha  89.78554
_cell_angle_beta   112.38278
_cell_angle_gamma  120.17349
_cell_volume       484.79801
_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
  Er1 Er 0.33842 0.24652 0.75133 1.00000
  Er2 Er 0.66158 0.75348 0.24867 1.00000
  Er3 Er 0.99519 0.58709 0.74867 1.00000
  Er4 Er 0.00481 0.41291 0.25133 1.00000
  Be1 Be 0.50000 0.00000 0.00000 1.00000
  Be2 Be 0.50000 0.50000 0.50000 1.00000
  Be3 Be 0.86438 0.18118 0.50163 1.00000
  Be4 Be 0.13562 0.81882 0.49837 1.00000
  Be5 Be 0.17955 0.36275 0.99837 1.00000
  Be6 Be 0.82045 0.63725 0.00163 1.00000
  Au1 Au 0.42961 0.91775 0.74160 1.00000
  Au2 Au 0.57039 0.08225 0.25840 1.00000
  Au3 Au 0.67615 0.68801 0.75840 1.00000
  Au4 Au 0.32385 0.31199 0.24160 1.00000
  Au5 Au 0.43663 0.63143 0.92477 1.00000
  Au6 Au 0.56337 0.36857 0.07523 1.00000
  Au7 Au 0.20666 0.51186 0.57523 1.00000
  Au8 Au 0.79334 0.48814 0.42477 1.00000
  Au9 Au 0.90947 0.15947 0.75000 1.00000
  Au10 Au 0.09053 0.84053 0.25000 1.00000
  Au11 Au 0.14125 0.98774 0.94073 1.00000
  Au12 Au 0.85875 0.01226 0.05927 1.00000
  Au13 Au 0.54700 0.20051 0.55927 1.00000
  Au14 Au 0.45300 0.79949 0.44073 1.00000
  Au15 Au 0.88025 0.85714 0.56890 1.00000
  Au16 Au 0.11975 0.14286 0.43110 1.00000
  Au17 Au 0.78824 0.31136 0.93110 1.00000
  Au18 Au 0.21176 0.68864 0.06890 1.00000

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