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Be4NiIr3

Alexandria ALEX

Alex-ID: agm047980179 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Be4NiIr3
Alex-ID
agm047980179
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
84.74
ų
Cell a
2.8075
Å
Cell b
3.8819
Å
Cell c
7.7752
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be4NiIr3
Be
4.00 · 50.0%
Ni
1.00 · 12.5%
Ir
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.5595
eV/atom
Corrected total energy
-51.7480
eV
Raw total energy
-51.7480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

Be2NiIr BeIr

Computed at

2025-01-02 04:54:01

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: agm047980179).

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 agm047980179
data_agm047980179
_cell_length_a     2.80749
_cell_length_b     3.88193
_cell_length_c     7.77523
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       84.73808
_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 0.50000 0.00000 0.50000 1.00000
  Be2 Be 0.50000 0.50000 0.75285 1.00000
  Be3 Be 0.50000 0.00000 0.00000 1.00000
  Be4 Be 0.50000 0.50000 0.24715 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.23866 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
  Ir3 Ir 0.00000 0.00000 0.76134 1.00000
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