Navigation

HEAS Data Platform · Materials Science Database

Pr3Ho(BN3)2

Alexandria ALEX

Alex-ID: agm004666100 · Space group: P-3m1 (#164)

Basic Information

Formula
Pr3Ho(BN3)2
Alex-ID
agm004666100
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
175.90
ų
Cell a
5.6382
Å
Cell b
5.6382
Å
Cell c
6.3893
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Ho(BN3)2
Pr
3.00 · 25.0%
Ho
1.00 · 8.3%
B
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2149
eV/atom
Formation energy
-1.3529
eV/atom
Corrected total energy
-96.2354
eV
Raw total energy
-96.2354
eV

Electronic Structure

Indirect band gap
0.0585
eV
Direct band gap
0.0585
eV
DOS at Fermi level
0.3230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_170_spg164

Decomposition

PrBN2 HoN PrN

Computed at

2022-06-26 10:44:38.179860

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: agm004666100).

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 agm004666100
data_agm004666100
_cell_length_a     5.63823
_cell_length_b     5.63823
_cell_length_c     6.38928
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       175.90071
_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
  Pr1 Pr 0.33333 0.66667 0.66223 1.00000
  Pr2 Pr 0.66667 0.33333 0.33777 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  B1 B 0.66667 0.33333 0.74936 1.00000
  B2 B 0.33333 0.66667 0.25064 1.00000
  N1 N 0.63057 0.81529 0.27630 1.00000
  N2 N 0.18471 0.36943 0.27630 1.00000
  N3 N 0.18471 0.81529 0.27630 1.00000
  N4 N 0.81529 0.63057 0.72370 1.00000
  N5 N 0.36943 0.18471 0.72370 1.00000
  N6 N 0.81529 0.18471 0.72370 1.00000
Get direct link