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Ho3(NpTi)2

Alexandria ALEX

Alex-ID: agm009799124 · Space group: C2/m (#12)

Basic Information

Formula
Ho3(NpTi)2
Alex-ID
agm009799124
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.53
ų
Cell a
3.4844
Å
Cell b
6.4493
Å
Cell c
8.0026
Å
α angle
102.78
°
β angle
89.99
°
γ angle
105.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3(NpTi)2
Ho
3.00 · 42.9%
Np
2.00 · 28.6%
Ti
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1996
eV/atom
Formation energy
0.1996
eV/atom
Corrected total energy
-54.0097
eV
Raw total energy
-54.0097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_22_spg12

Decomposition

Ho Np Ti

Computed at

2024-04-20 07:44:55.299542

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: agm009799124).

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 agm009799124
data_agm009799124
_cell_length_a     3.48443
_cell_length_b     6.44930
_cell_length_c     8.00258
_cell_angle_alpha  102.78163
_cell_angle_beta   89.99108
_cell_angle_gamma  105.66290
_cell_volume       168.52657
_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 0.12366 0.24694 0.42926 1.00000
  Ho3 Ho 0.87634 0.75306 0.57074 1.00000
  Np1 Np 0.26751 0.53493 0.90706 1.00000
  Np2 Np 0.73249 0.46507 0.09294 1.00000
  Ti1 Ti 0.40254 0.80506 0.25947 1.00000
  Ti2 Ti 0.59746 0.19494 0.74053 1.00000
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