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BeCuI

Alexandria ALEX

Alex-ID: agm002036632 · Space group: P1 (#1)

Basic Information

Formula
BeCuI
Alex-ID
agm002036632
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
128.15
ų
Cell a
3.6539
Å
Cell b
3.7544
Å
Cell c
9.4042
Å
α angle
93.55
°
β angle
90.71
°
γ angle
95.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCuI
I
2.00 · 33.3%
Be
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3843
eV/atom
Formation energy
0.0708
eV/atom
Corrected total energy
-18.4480
eV
Raw total energy
-18.4480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0821
eV
DOS at Fermi level
0.6278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2797_spg8

Decomposition

Be2Cu Cu BeI2

Computed at

2021-09-28 23:42:07

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: agm002036632).

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 agm002036632
data_agm002036632
_cell_length_a     3.65388
_cell_length_b     3.75445
_cell_length_c     9.40424
_cell_angle_alpha  93.55248
_cell_angle_beta   90.71055
_cell_angle_gamma  95.47256
_cell_volume       128.15383
_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 0.60552 0.09933 0.93273 1.00000
  I2 I 0.12913 0.70051 0.33416 1.00000
  Be1 Be 0.65439 0.72729 0.54298 1.00000
  Be2 Be 0.66102 0.24881 0.69321 1.00000
  Cu1 Cu 0.15499 0.25775 0.54774 1.00000
  Cu2 Cu 0.11423 0.79299 0.72268 1.00000
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