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Ho3(PaN2)2

Alexandria ALEX

Alex-ID: agm005690989 · Space group: C2/m (#12)

Basic Information

Formula
Ho3(PaN2)2
Alex-ID
agm005690989
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.05
ų
Cell a
3.4276
Å
Cell b
5.9817
Å
Cell c
7.8170
Å
α angle
76.02
°
β angle
77.34
°
γ angle
73.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3(PaN2)2
Ho
3.00 · 33.3%
Pa
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1665
eV/atom
Formation energy
-1.5524
eV/atom
Corrected total energy
-78.5147
eV
Raw total energy
-78.5147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
6.6683
Total magnetisation
0.1309
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Ho5PaN6 PaN Pa

Computed at

2023-06-27 19:13:23.236209

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: agm005690989).

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 agm005690989
data_agm005690989
_cell_length_a     3.42765
_cell_length_b     5.98173
_cell_length_c     7.81696
_cell_angle_alpha  76.01842
_cell_angle_beta   77.33535
_cell_angle_gamma  73.35089
_cell_volume       147.05199
_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 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.20453 0.40004 0.19090 1.00000
  Ho3 Ho 0.79547 0.59996 0.80910 1.00000
  Pa1 Pa 0.60115 0.18986 0.60783 1.00000
  Pa2 Pa 0.39885 0.81014 0.39217 1.00000
  N1 N 0.80591 0.09275 0.29543 1.00000
  N2 N 0.19409 0.90725 0.70457 1.00000
  N3 N 0.40400 0.29803 0.89397 1.00000
  N4 N 0.59600 0.70197 0.10603 1.00000
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