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Ho2Np5Ti2

Alexandria ALEX

Alex-ID: agm009752162 · Space group: P-1 (#2)

Basic Information

Formula
Ho2Np5Ti2
Alex-ID
agm009752162
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
182.03
ų
Cell a
5.7021
Å
Cell b
5.7295
Å
Cell c
6.0488
Å
α angle
111.27
°
β angle
92.37
°
γ angle
96.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Np5Ti2
Ho
2.00 · 22.2%
Np
5.00 · 55.6%
Ti
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2405
eV/atom
Formation energy
0.2405
eV/atom
Corrected total energy
-87.4864
eV
Raw total energy
-87.4864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4693
Total magnetisation
-0.0038
μB

Additional Information

Prototype ID

A2B2C5_433_spg12

Decomposition

Ho Np Ti

Computed at

2024-04-20 09:38:45.189298

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: agm009752162).

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 agm009752162
data_agm009752162
_cell_length_a     5.70205
_cell_length_b     5.72946
_cell_length_c     6.04882
_cell_angle_alpha  111.27301
_cell_angle_beta   92.37192
_cell_angle_gamma  96.91557
_cell_volume       182.03372
_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 0.55919 0.78810 0.10850 1.00000
  Ho2 Ho 0.44081 0.21190 0.89150 1.00000
  Np1 Np 0.69014 0.41328 0.48496 1.00000
  Np2 Np 0.30986 0.58672 0.51504 1.00000
  Np3 Np 0.02383 0.55678 0.81731 1.00000
  Np4 Np 0.97617 0.44322 0.18269 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.80953 0.93521 0.59821 1.00000
  Ti2 Ti 0.19047 0.06479 0.40179 1.00000
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