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Ho7In(PbN)2

Alexandria ALEX

Alex-ID: agm030394565 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho7In(PbN)2
Alex-ID
agm030394565
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
288.38
ų
Cell a
13.1953
Å
Cell b
13.1953
Å
Cell c
13.1953
Å
α angle
159.24
°
β angle
159.24
°
γ angle
29.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho7In(PbN)2
Ho
7.00 · 58.3%
In
1.00 · 8.3%
Pb
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.9818
eV/atom
Corrected total energy
-69.9224
eV
Raw total energy
-69.9224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
5.5139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_8_spg139

Decomposition

Ho5Pb3N Ho5Pb3 Ho3InN HoN

Computed at

2024-12-31 13:32:13

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: agm030394565).

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 agm030394565
data_agm030394565
_cell_length_a     13.19534
_cell_length_b     13.19534
_cell_length_c     13.19534
_cell_angle_alpha  159.24416
_cell_angle_beta   159.24416
_cell_angle_gamma  29.51833
_cell_volume       288.38392
_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
  Ho2 Ho 0.69038 0.69038 0.00000 1.00000
  Ho3 Ho 0.30962 0.30962 0.00000 1.00000
  Ho4 Ho 0.59279 0.09279 0.50000 1.00000
  Ho5 Ho 0.09279 0.59279 0.50000 1.00000
  Ho6 Ho 0.90721 0.40721 0.50000 1.00000
  Ho7 Ho 0.40721 0.90721 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.18338 0.18338 0.00000 1.00000
  Pb2 Pb 0.81662 0.81662 0.00000 1.00000
  N1 N 0.40392 0.40392 0.00000 1.00000
  N2 N 0.59608 0.59608 0.00000 1.00000
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