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BeCuI

Alexandria ALEX

Alex-ID: agm002036629 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
BeCuI
Alex-ID
agm002036629
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
321.26
ų
Cell a
6.9030
Å
Cell b
4.5062
Å
Cell c
11.0148
Å
α angle
90.00
°
β angle
110.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCuI
I
4.00 · 33.3%
Be
4.00 · 33.3%
Cu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4397
eV/atom
Formation energy
0.1261
eV/atom
Corrected total energy
-36.2323
eV
Raw total energy
-36.2323
eV

Electronic Structure

Indirect band gap
1.1486
eV
Direct band gap
1.3334
eV
DOS at Fermi level
-0.0066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3748_spg8

Decomposition

Be2Cu Cu BeI2

Computed at

2021-09-28 22:18:57

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: agm002036629).

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 agm002036629
data_agm002036629
_cell_length_a     6.90304
_cell_length_b     4.50617
_cell_length_c     11.01483
_cell_angle_alpha  90.00000
_cell_angle_beta   110.34444
_cell_angle_gamma  90.00000
_cell_volume       321.25700
_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
  I1 I 0.11464 0.00000 0.11387 1.00000
  I2 I 0.11464 0.50000 0.61387 1.00000
  I3 I 0.58509 0.00000 0.49848 1.00000
  I4 I 0.58509 0.50000 0.99848 1.00000
  Be1 Be 0.84989 0.74999 0.42745 1.00000
  Be2 Be 0.84989 0.24999 0.42745 1.00000
  Be3 Be 0.84989 0.25001 0.92745 1.00000
  Be4 Be 0.84989 0.75001 0.92745 1.00000
  Cu1 Cu 0.75608 0.00000 0.74763 1.00000
  Cu2 Cu 0.75608 0.50000 0.24763 1.00000
  Cu3 Cu 0.94520 0.00000 0.28908 1.00000
  Cu4 Cu 0.94520 0.50000 0.78908 1.00000
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