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Ho2UNi6(B2C)3

Alexandria ALEX

Alex-ID: agm010886355 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho2UNi6(B2C)3
Alex-ID
agm010886355
Elements
5
Sites
18
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
193.97
ų
Cell a
15.8998
Å
Cell b
15.8998
Å
Cell c
15.8998
Å
α angle
167.31
°
β angle
167.31
°
γ angle
17.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2UNi6(B2C)3
Ho
2.00 · 11.1%
U
1.00 · 5.6%
Ni
6.00 · 33.3%
B
6.00 · 33.3%
C
3.00 · 16.7%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.4663
eV/atom
Corrected total energy
-131.2788
eV
Raw total energy
-131.2788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
12.7468
Total magnetisation
2.2223
μB

Additional Information

Prototype ID

AB2C3D6E6_3_spg139

Decomposition

Ho(Ni2B)6 HoNi2B2C UBC UNiB4 C

Computed at

2024-05-02 15:10:19.485791

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: agm010886355).

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 agm010886355
data_agm010886355
_cell_length_a     15.89976
_cell_length_b     15.89976
_cell_length_c     15.89976
_cell_angle_alpha  167.30957
_cell_angle_beta   167.30957
_cell_angle_gamma  17.98405
_cell_volume       193.96901
_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 0.83432 0.83432 0.00000 1.00000
  Ho2 Ho 0.16568 0.16568 0.00000 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.41647 0.91647 0.50000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  Ni3 Ni 0.08353 0.58353 0.50000 1.00000
  Ni4 Ni 0.91647 0.41647 0.50000 1.00000
  Ni5 Ni 0.25000 0.75000 0.50000 1.00000
  Ni6 Ni 0.58353 0.08353 0.50000 1.00000
  B1 B 0.38012 0.38012 0.00000 1.00000
  B2 B 0.71479 0.71479 0.00000 1.00000
  B3 B 0.04823 0.04823 0.00000 1.00000
  B4 B 0.95177 0.95177 0.00000 1.00000
  B5 B 0.28521 0.28521 0.00000 1.00000
  B6 B 0.61988 0.61988 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.33253 0.33253 0.00000 1.00000
  C3 C 0.66747 0.66747 0.00000 1.00000
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