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Ho4Bi3N

Alexandria ALEX

Alex-ID: agm003558482 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Ho4Bi3N
Alex-ID
agm003558482
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
524.90
ų
Cell a
6.2755
Å
Cell b
8.6091
Å
Cell c
9.7156
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Bi3N
Ho
8.00 · 50.0%
Bi
6.00 · 37.5%
N
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2876
eV/atom
Formation energy
-0.8214
eV/atom
Corrected total energy
-88.9608
eV
Raw total energy
-88.9608
eV

Electronic Structure

Indirect band gap
0.0814
eV
Direct band gap
0.2472
eV
DOS at Fermi level
0.6479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_358_spg31

Decomposition

HoBi HoN

Computed at

2022-03-22 21:09:19.226587

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: agm003558482).

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 agm003558482
data_agm003558482
_cell_length_a     6.27554
_cell_length_b     8.60906
_cell_length_c     9.71565
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       524.90209
_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 0.06765 0.91389 0.00000 1.00000
  Ho2 Ho 0.63729 0.18065 0.00000 1.00000
  Ho3 Ho 0.07059 0.30044 0.20140 1.00000
  Ho4 Ho 0.57059 0.69956 0.29860 1.00000
  Ho5 Ho 0.13729 0.81935 0.50000 1.00000
  Ho6 Ho 0.56765 0.08611 0.50000 1.00000
  Ho7 Ho 0.57059 0.69956 0.70140 1.00000
  Ho8 Ho 0.07059 0.30044 0.79860 1.00000
  Bi1 Bi 0.55695 0.83869 0.00000 1.00000
  Bi2 Bi 0.05889 0.66036 0.23067 1.00000
  Bi3 Bi 0.55889 0.33964 0.26933 1.00000
  Bi4 Bi 0.05695 0.16131 0.50000 1.00000
  Bi5 Bi 0.55889 0.33964 0.73067 1.00000
  Bi6 Bi 0.05889 0.66036 0.76933 1.00000
  N1 N 0.99443 0.17653 0.00000 1.00000
  N2 N 0.49443 0.82347 0.50000 1.00000
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