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Ho3Ni4B4C3

Alexandria ALEX

Alex-ID: agm016567182 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ho3Ni4B4C3
Alex-ID
agm016567182
Elements
4
Sites
14
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
160.64
ų
Cell a
13.0151
Å
Cell b
13.0151
Å
Cell c
13.0151
Å
α angle
164.34
°
β angle
164.34
°
γ angle
22.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Ni4B4C3
Ho
3.00 · 21.4%
Ni
4.00 · 28.6%
B
4.00 · 28.6%
C
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5250
eV/atom
Corrected total energy
-98.6018
eV
Raw total energy
-98.6018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8127
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B3C4D4_7_spg139

Decomposition

Ho3Ni4B4C3

Computed at

2024-09-14 13:24:56.569504

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: agm016567182).

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 agm016567182
data_agm016567182
_cell_length_a     13.01514
_cell_length_b     13.01514
_cell_length_c     13.01514
_cell_angle_alpha  164.33833
_cell_angle_beta   164.33833
_cell_angle_gamma  22.21902
_cell_volume       160.64081
_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 0.29888 0.29888 0.00000 1.00000
  Ho2 Ho 0.70112 0.70112 0.00000 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.60078 0.10078 0.50000 1.00000
  Ni2 Ni 0.39922 0.89922 0.50000 1.00000
  Ni3 Ni 0.89922 0.39922 0.50000 1.00000
  Ni4 Ni 0.10078 0.60078 0.50000 1.00000
  B1 B 0.14572 0.14572 0.00000 1.00000
  B2 B 0.44149 0.44149 0.00000 1.00000
  B3 B 0.85428 0.85428 0.00000 1.00000
  B4 B 0.55851 0.55851 0.00000 1.00000
  C1 C 0.20425 0.20425 0.00000 1.00000
  C2 C 0.79575 0.79575 0.00000 1.00000
  C3 C 0.50000 0.50000 0.00000 1.00000
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