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BeZnCdCuIr

Alexandria ALEX

Alex-ID: agm002036645 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
BeZnCdCuIr
Alex-ID
agm002036645
Elements
5
Sites
10
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
153.36
ų
Cell a
5.7479
Å
Cell b
3.9244
Å
Cell c
6.7987
Å
α angle
90.00
°
β angle
89.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeZnCdCuIr
Be
2.00 · 20.0%
Zn
2.00 · 20.0%
Ir
2.00 · 20.0%
Cu
2.00 · 20.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2836
eV/atom
Formation energy
0.0136
eV/atom
Corrected total energy
-37.7618
eV
Raw total energy
-37.7618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0471
eV
DOS at Fermi level
3.3206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_332_spg156

Decomposition

Zn4CuIr Be3CuIr2 Be6ZnIr5 Cd Cu

Computed at

2023-03-24 10:42:00.390488

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: agm002036645).

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 agm002036645
data_agm002036645
_cell_length_a     5.74794
_cell_length_b     3.92440
_cell_length_c     6.79873
_cell_angle_alpha  90.00000
_cell_angle_beta   89.86414
_cell_angle_gamma  90.00000
_cell_volume       153.36008
_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 0.34753 0.00000 0.48781 1.00000
  Be2 Be 0.34753 0.50000 0.98781 1.00000
  Zn1 Zn 0.74340 0.00000 0.48774 1.00000
  Zn2 Zn 0.74340 0.50000 0.98774 1.00000
  Ir1 Ir 0.50729 0.00000 0.82108 1.00000
  Ir2 Ir 0.50729 0.50000 0.32108 1.00000
  Cu1 Cu 0.29417 0.00000 0.15451 1.00000
  Cu2 Cu 0.29417 0.50000 0.65451 1.00000
  Cd1 Cd 0.01213 0.00000 0.82075 1.00000
  Cd2 Cd 0.01213 0.50000 0.32075 1.00000
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