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BeZnCdIr

Alexandria ALEX

Alex-ID: agm002041007 · Space group: R3m (#160)

Basic Information

Formula
BeZnCdIr
Alex-ID
agm002041007
Elements
4
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
189.14
ų
Cell a
3.8696
Å
Cell b
3.8696
Å
Cell c
14.5849
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeZnCdIr
Be
3.00 · 25.0%
Zn
3.00 · 25.0%
Ir
3.00 · 25.0%
Cd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.2562
eV/atom
Formation energy
-0.0745
eV/atom
Corrected total energy
-45.2608
eV
Raw total energy
-45.2608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_155_spg160

Decomposition

Be6ZnIr5 Zn41Ir8 Cd Cd41Ir8

Computed at

2021-09-30 00:12:12

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: agm002041007).

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 agm002041007
data_agm002041007
_cell_length_a     3.86964
_cell_length_b     3.86964
_cell_length_c     14.58493
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       189.13726
_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 0.00000 0.00000 0.64177 1.00000
  Be2 Be 0.33333 0.66667 0.30844 1.00000
  Be3 Be 0.66667 0.33333 0.97511 1.00000
  Zn1 Zn 0.00000 0.00000 0.03168 1.00000
  Zn2 Zn 0.33333 0.66667 0.69834 1.00000
  Zn3 Zn 0.66667 0.33333 0.36501 1.00000
  Ir1 Ir 0.00000 0.00000 0.27226 1.00000
  Ir2 Ir 0.33333 0.66667 0.93893 1.00000
  Ir3 Ir 0.66667 0.33333 0.60560 1.00000
  Cd1 Cd 0.00000 0.00000 0.47507 1.00000
  Cd2 Cd 0.33333 0.66667 0.14173 1.00000
  Cd3 Cd 0.66667 0.33333 0.80840 1.00000
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