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HoNpNi4(B2C)2

Alexandria ALEX

Alex-ID: agm010278907 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
HoNpNi4(B2C)2
Alex-ID
agm010278907
Elements
5
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
129.61
ų
Cell a
3.5165
Å
Cell b
3.5165
Å
Cell c
10.4812
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoNpNi4(B2C)2
Ho
1.00 · 8.3%
Np
1.00 · 8.3%
Ni
4.00 · 33.3%
B
4.00 · 33.3%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4145
eV/atom
Corrected total energy
-90.7866
eV
Raw total energy
-90.7866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
9.7450
Total magnetisation
4.1029
μB

Additional Information

Prototype ID

ABC2D4E4_14_spg123

Decomposition

HoNpNi4(B2C)2

Computed at

2024-07-20 08:10:41.729497

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: agm010278907).

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 agm010278907
data_agm010278907
_cell_length_a     3.51649
_cell_length_b     3.51649
_cell_length_c     10.48124
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       129.60796
_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 0.50000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.24940 1.00000
  Ni2 Ni 0.50000 0.00000 0.75060 1.00000
  Ni3 Ni 0.50000 0.00000 0.24940 1.00000
  Ni4 Ni 0.00000 0.50000 0.75060 1.00000
  B1 B 0.50000 0.50000 0.35575 1.00000
  B2 B 0.00000 0.00000 0.85797 1.00000
  B3 B 0.00000 0.00000 0.14203 1.00000
  B4 B 0.50000 0.50000 0.64425 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.50000 0.50000 1.00000
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