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Ho3B2Os2N3

Alexandria ALEX

Alex-ID: agm002256554 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho3B2Os2N3
Alex-ID
agm002256554
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
133.43
ų
Cell a
3.6157
Å
Cell b
3.6157
Å
Cell c
10.5206
Å
α angle
99.89
°
β angle
99.89
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3B2Os2N3
B
2.00 · 20.0%
Os
2.00 · 20.0%
Ho
3.00 · 30.0%
N
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
-1.2021
eV/atom
Corrected total energy
-85.4280
eV
Raw total energy
-85.4280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
1.9539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D3_0_spg139

Decomposition

Ho2B6Os BN Os HoN

Computed at

2019-01-06 22:16:29

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: agm002256554).

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 agm002256554
data_agm002256554
_cell_length_a     3.61574
_cell_length_b     3.61574
_cell_length_c     10.52059
_cell_angle_alpha  99.88522
_cell_angle_beta   99.88534
_cell_angle_gamma  89.99084
_cell_volume       133.42696
_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
  B1 B 0.81519 0.81519 0.63044 1.00000
  B2 B 0.18481 0.18481 0.36956 1.00000
  Os1 Os 0.25002 0.74998 0.50000 1.00000
  Os2 Os 0.74998 0.25002 0.50000 1.00000
  Ho1 Ho 0.61756 0.61755 0.23515 1.00000
  Ho2 Ho 0.38244 0.38244 0.76485 1.00000
  Ho3 Ho 1.00000 1.00000 1.00000 1.00000
  N1 N 0.88844 0.88844 0.77661 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.11156 0.11156 0.22339 1.00000
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