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Tm2Hf2Np5

Alexandria ALEX

Alex-ID: agm009673232 · Space group: P-1 (#2)

Basic Information

Formula
Tm2Hf2Np5
Alex-ID
agm009673232
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
194.86
ų
Cell a
5.1173
Å
Cell b
6.0775
Å
Cell c
6.2805
Å
α angle
92.93
°
β angle
92.37
°
γ angle
88.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Hf2Np5
Tm
2.00 · 22.2%
Hf
2.00 · 22.2%
Np
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2720
eV/atom
Formation energy
0.2720
eV/atom
Corrected total energy
-91.1051
eV
Raw total energy
-91.1051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
19.0361
Total magnetisation
4.0614
μB

Additional Information

Prototype ID

A2B2C5_887_spg2

Decomposition

Tm Hf Np

Computed at

2024-04-06 15:01:28

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: agm009673232).

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 agm009673232
data_agm009673232
_cell_length_a     5.11727
_cell_length_b     6.07753
_cell_length_c     6.28051
_cell_angle_alpha  92.93037
_cell_angle_beta   92.37112
_cell_angle_gamma  88.67458
_cell_volume       194.86038
_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
  Tm1 Tm 0.24813 0.12390 0.44290 1.00000
  Tm2 Tm 0.75187 0.87610 0.55710 1.00000
  Hf1 Hf 0.23364 0.59823 0.35721 1.00000
  Hf2 Hf 0.76636 0.40177 0.64279 1.00000
  Np1 Np 0.73525 0.32214 0.15642 1.00000
  Np2 Np 0.26475 0.67786 0.84358 1.00000
  Np3 Np 0.33094 0.27410 0.93304 1.00000
  Np4 Np 0.66906 0.72590 0.06696 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
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