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Ho2Be4NiIr3

Alexandria ALEX

Alex-ID: agm004531455 · Space group: P-4m2 (#115)

Basic Information

Formula
Ho2Be4NiIr3
Alex-ID
agm004531455
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
143.25
ų
Cell a
3.9119
Å
Cell b
3.9119
Å
Cell c
9.3611
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Be4NiIr3
Ho
2.00 · 20.0%
Be
4.00 · 40.0%
Ni
1.00 · 10.0%
Ir
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.6318
eV/atom
Corrected total energy
-62.7464
eV
Raw total energy
-62.7464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Ho5Ir3 Be6Ni5Ir Be2Ir Ho2BeIr2

Computed at

2022-06-21 02:56:07.773083

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: agm004531455).

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 agm004531455
data_agm004531455
_cell_length_a     3.91193
_cell_length_b     3.91193
_cell_length_c     9.36108
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.25474
_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
  Ho1 Ho 0.50000 0.00000 0.25291 1.00000
  Ho2 Ho 0.00000 0.50000 0.74709 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.00000 0.00000 0.00000 1.00000
  Be3 Be 0.50000 0.00000 0.62092 1.00000
  Be4 Be 0.00000 0.50000 0.37908 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.86943 1.00000
  Ir3 Ir 0.00000 0.50000 0.13057 1.00000
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