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UTc2Ni3

Alexandria ALEX

Alex-ID: agm071895321 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
UTc2Ni3
Alex-ID
agm071895321
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
87.65
ų
Cell a
4.8261
Å
Cell b
4.8261
Å
Cell c
4.3454
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTc2Ni3
U
1.00 · 16.7%
Tc
2.00 · 33.3%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1510
eV/atom
Formation energy
-0.0683
eV/atom
Corrected total energy
-49.7817
eV
Raw total energy
-49.7817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.0399
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C3_4895_spg12

Decomposition

Tc3Ni UTcNi2 UNi5

Computed at

2025-04-13 19:34:38

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: agm071895321).

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 agm071895321
data_agm071895321
_cell_length_a     4.82606
_cell_length_b     4.82606
_cell_length_c     4.34542
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       87.64909
_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
  Tc1 Tc 0.66667 0.33333 0.00000 1.00000
  Tc2 Tc 0.33333 0.66667 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
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