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Be(AuI3)2

Alexandria ALEX

Alex-ID: agm097749692 · Space group: P1 (#1)

Basic Information

Formula
Be(AuI3)2
Alex-ID
agm097749692
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
384.90
ų
Cell a
5.9331
Å
Cell b
5.6523
Å
Cell c
11.4858
Å
α angle
88.37
°
β angle
91.24
°
γ angle
90.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(AuI3)2
Be
1.00 · 11.1%
Au
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1692
eV/atom
Formation energy
-0.0517
eV/atom
Corrected total energy
-20.0473
eV
Raw total energy
-20.0473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0439
eV
DOS at Fermi level
3.8934
Total magnetisation
-0.0095
μB

Additional Information

Prototype ID

AB2C6_6243_spg1

Decomposition

AuI3 AuI BeI2

Computed at

2025-04-06 18:45:29

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: agm097749692).

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 agm097749692
data_agm097749692
_cell_length_a     5.93310
_cell_length_b     5.65227
_cell_length_c     11.48583
_cell_angle_alpha  88.37401
_cell_angle_beta   91.24430
_cell_angle_gamma  90.84323
_cell_volume       384.89861
_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
  Be1 Be 0.44449 0.59704 0.26321 1.00000
  Au1 Au 0.06387 0.97472 0.76314 1.00000
  Au2 Au 0.56636 0.98516 0.52697 1.00000
  I1 I 0.58112 0.51449 0.07890 1.00000
  I2 I 0.56836 0.48715 0.49530 1.00000
  I3 I 0.07036 0.49920 0.27943 1.00000
  I4 I 0.06440 0.47360 0.78503 1.00000
  I5 I 0.57769 0.99333 0.29788 1.00000
  I6 I 0.56335 0.97532 0.76016 1.00000
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