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Ho2Np2Ti5

Alexandria ALEX

Alex-ID: agm009778701 · Space group: P-1 (#2)

Basic Information

Formula
Ho2Np2Ti5
Alex-ID
agm009778701
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
186.92
ų
Cell a
6.1121
Å
Cell b
5.9716
Å
Cell c
6.1206
Å
α angle
60.36
°
β angle
82.56
°
γ angle
74.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Np2Ti5
Ho
2.00 · 22.2%
Np
2.00 · 22.2%
Ti
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2986
eV/atom
Formation energy
0.2986
eV/atom
Corrected total energy
-71.8262
eV
Raw total energy
-71.8262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
14.9704
Total magnetisation
5.7916
μB

Additional Information

Prototype ID

A2B2C5_306_spg12

Decomposition

Ho Np Ti

Computed at

2024-04-06 15:04:35

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: agm009778701).

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 agm009778701
data_agm009778701
_cell_length_a     6.11214
_cell_length_b     5.97164
_cell_length_c     6.12057
_cell_angle_alpha  60.35984
_cell_angle_beta   82.56461
_cell_angle_gamma  74.30337
_cell_volume       186.92212
_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 0.72131 0.54452 0.58286 1.00000
  Ho2 Ho 0.27869 0.45548 0.41714 1.00000
  Np1 Np 0.45587 0.88726 0.89805 1.00000
  Np2 Np 0.54413 0.11274 0.10195 1.00000
  Ti1 Ti 0.81220 0.47289 0.11001 1.00000
  Ti2 Ti 0.18780 0.52711 0.88999 1.00000
  Ti3 Ti 0.19838 0.99979 0.40438 1.00000
  Ti4 Ti 0.80162 0.00021 0.59562 1.00000
  Ti5 Ti 0.00000 0.00000 0.00000 1.00000
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