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Th(ZrNb4)3

Alexandria ALEX

Alex-ID: agm045350131 · Space group: P4/mmm (#123)

Basic Information

Formula
Th(ZrNb4)3
Alex-ID
agm045350131
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
313.71
ų
Cell a
4.8072
Å
Cell b
4.8072
Å
Cell c
13.5753
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(ZrNb4)3
Th
1.00 · 6.3%
Zr
3.00 · 18.8%
Nb
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1105
eV/atom
Formation energy
0.1042
eV/atom
Corrected total energy
-152.2368
eV
Raw total energy
-152.2368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
28.5473
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

ZrNb17 Th Zr

Computed at

2024-10-23 00:51:26.911554

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: agm045350131).

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 agm045350131
data_agm045350131
_cell_length_a     4.80720
_cell_length_b     4.80720
_cell_length_c     13.57529
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       313.71346
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.25580 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Zr3 Zr 0.00000 0.00000 0.74420 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.24956 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  Nb4 Nb 0.50000 0.50000 0.75044 1.00000
  Nb5 Nb 0.50000 0.00000 0.12796 1.00000
  Nb6 Nb 0.50000 0.00000 0.37679 1.00000
  Nb7 Nb 0.50000 0.00000 0.62321 1.00000
  Nb8 Nb 0.50000 0.00000 0.87204 1.00000
  Nb9 Nb 0.00000 0.50000 0.12796 1.00000
  Nb10 Nb 0.00000 0.50000 0.37679 1.00000
  Nb11 Nb 0.00000 0.50000 0.62321 1.00000
  Nb12 Nb 0.00000 0.50000 0.87204 1.00000
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