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HEAS Data Platform · Materials Science Database

UTi7Nb4

Alexandria ALEX

Alex-ID: agm059709322 · Space group: P-1 (#2)

Basic Information

Formula
UTi7Nb4
Alex-ID
agm059709322
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
211.55
ų
Cell a
5.3922
Å
Cell b
5.7080
Å
Cell c
7.1558
Å
α angle
83.00
°
β angle
78.35
°
γ angle
79.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTi7Nb4
U
1.00 · 8.3%
Ti
7.00 · 58.3%
Nb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
0.0636
eV/atom
Corrected total energy
-106.0684
eV
Raw total energy
-106.0684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
22.7283
Total magnetisation
1.5559
μB

Additional Information

Prototype ID

AB4C7_537_spg2

Decomposition

TiNb7 U2Ti Ti

Computed at

2024-10-22 22:51:32.255231

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: agm059709322).

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 agm059709322
data_agm059709322
_cell_length_a     5.39223
_cell_length_b     5.70800
_cell_length_c     7.15583
_cell_angle_alpha  82.99905
_cell_angle_beta   78.34820
_cell_angle_gamma  79.95812
_cell_volume       211.54529
_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
  U1 U 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50053 0.24485 0.99670 1.00000
  Ti2 Ti 0.49947 0.75515 0.00330 1.00000
  Ti3 Ti 0.32416 0.17007 0.66132 1.00000
  Ti4 Ti 0.67584 0.82993 0.33868 1.00000
  Ti5 Ti 0.84020 0.91765 0.67328 1.00000
  Ti6 Ti 0.00000 0.50000 0.00000 1.00000
  Ti7 Ti 0.15980 0.08235 0.32672 1.00000
  Nb1 Nb 0.66040 0.33165 0.33310 1.00000
  Nb2 Nb 0.33960 0.66835 0.66690 1.00000
  Nb3 Nb 0.82231 0.41790 0.66066 1.00000
  Nb4 Nb 0.17769 0.58210 0.33934 1.00000
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