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Ho2Np5Ti2

Alexandria ALEX

Alex-ID: agm009098141 · Space group: P-1 (#2)

Basic Information

Formula
Ho2Np5Ti2
Alex-ID
agm009098141
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
180.58
ų
Cell a
3.3265
Å
Cell b
5.8591
Å
Cell c
9.8134
Å
α angle
101.36
°
β angle
85.49
°
γ angle
105.56
°

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
0.2954
eV/atom
Formation energy
0.2954
eV/atom
Corrected total energy
-86.9919
eV
Raw total energy
-86.9919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
20.0905
Total magnetisation
0.9434
μB

Additional Information

Prototype ID

A2B2C5_502_spg2

Decomposition

Ho Np Ti

Computed at

2024-03-08 11:53:13.226204

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: agm009098141).

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 agm009098141
data_agm009098141
_cell_length_a     3.32655
_cell_length_b     5.85908
_cell_length_c     9.81344
_cell_angle_alpha  101.35984
_cell_angle_beta   85.48736
_cell_angle_gamma  105.55685
_cell_volume       180.58438
_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 0.16251 0.07495 0.65294 1.00000
  Ho2 Ho 0.83749 0.92505 0.34706 1.00000
  Np1 Np 0.48410 0.24061 0.17700 1.00000
  Np2 Np 0.51590 0.75939 0.82300 1.00000
  Np3 Np 0.25386 0.54747 0.59191 1.00000
  Np4 Np 0.74614 0.45253 0.40809 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.72668 0.40981 0.88339 1.00000
  Ti2 Ti 0.27332 0.59019 0.11661 1.00000
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