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Ho2Be12Ni5

Alexandria ALEX

Alex-ID: agm005678910 · Space group: R-3m (#166)

Basic Information

Formula
Ho2Be12Ni5
Alex-ID
agm005678910
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
208.22
ų
Cell a
5.9608
Å
Cell b
5.9608
Å
Cell c
5.9608
Å
α angle
83.70
°
β angle
83.70
°
γ angle
83.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Be12Ni5
Ho
2.00 · 10.5%
Be
12.00 · 63.2%
Ni
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0778
eV/atom
Formation energy
-0.2714
eV/atom
Corrected total energy
-87.9474
eV
Raw total energy
-87.9474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_0_spg166

Decomposition

HoBe2Ni3 HoBe13 BeNi

Computed at

2023-06-23 01:42:15.492496

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: agm005678910).

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 agm005678910
data_agm005678910
_cell_length_a     5.96078
_cell_length_b     5.96078
_cell_length_c     5.96078
_cell_angle_alpha  83.70050
_cell_angle_beta   83.70049
_cell_angle_gamma  83.70049
_cell_volume       208.21645
_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 0.65867 0.65867 0.65867 1.00000
  Ho2 Ho 0.34133 0.34133 0.34133 1.00000
  Be1 Be 0.27545 0.72455 1.00000 1.00000
  Be2 Be 0.72455 0.00000 0.27545 1.00000
  Be3 Be 1.00000 0.27545 0.72455 1.00000
  Be4 Be 0.72455 0.27545 0.00000 1.00000
  Be5 Be 0.27545 1.00000 0.72455 1.00000
  Be6 Be 0.00000 0.72455 0.27545 1.00000
  Be7 Be 0.33492 0.33492 0.85132 1.00000
  Be8 Be 0.33492 0.85132 0.33492 1.00000
  Be9 Be 0.85132 0.33492 0.33492 1.00000
  Be10 Be 0.66508 0.14868 0.66508 1.00000
  Be11 Be 0.66508 0.66508 0.14868 1.00000
  Be12 Be 0.14868 0.66508 0.66508 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
  Ni4 Ni 0.89857 0.89857 0.89857 1.00000
  Ni5 Ni 0.10143 0.10143 0.10143 1.00000
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