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Hf3Th2Nb3

Alexandria ALEX

Alex-ID: agm010079599 · Space group: Immm (#71)

Basic Information

Formula
Hf3Th2Nb3
Alex-ID
agm010079599
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
182.83
ų
Cell a
10.4216
Å
Cell b
10.4216
Å
Cell c
10.4216
Å
α angle
160.04
°
β angle
151.72
°
γ angle
34.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Th2Nb3
Hf
3.00 · 37.5%
Th
2.00 · 25.0%
Nb
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2236
eV/atom
Formation energy
0.2182
eV/atom
Corrected total energy
-73.1687
eV
Raw total energy
-73.1687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

Hf Th HfNb17

Computed at

2024-05-30 06:21:20.308514

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: agm010079599).

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 agm010079599
data_agm010079599
_cell_length_a     10.42161
_cell_length_b     10.42161
_cell_length_c     10.42161
_cell_angle_alpha  160.04315
_cell_angle_beta   151.72398
_cell_angle_gamma  34.85253
_cell_volume       182.83147
_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
  Hf1 Hf 0.88520 0.88520 0.00000 1.00000
  Hf2 Hf 0.11480 0.11480 0.00000 1.00000
  Hf3 Hf 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.26922 0.76922 0.50000 1.00000
  Th2 Th 0.73078 0.23078 0.50000 1.00000
  Nb1 Nb 0.38801 0.38801 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.50000 1.00000
  Nb3 Nb 0.61199 0.61199 0.00000 1.00000
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