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U2FeTc

Alexandria ALEX

Alex-ID: agm005697356 · Space group: P2_1/m (#11)

Basic Information

Formula
U2FeTc
Alex-ID
agm005697356
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
137.62
ų
Cell a
3.4322
Å
Cell b
5.2714
Å
Cell c
8.6376
Å
α angle
90.00
°
β angle
90.00
°
γ angle
61.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2FeTc
U
4.00 · 50.0%
Fe
2.00 · 25.0%
Tc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2231
eV/atom
Formation energy
0.0637
eV/atom
Corrected total energy
-82.3009
eV
Raw total energy
-82.3009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
14.2949
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_1017_spg11

Decomposition

U2Fe3 UFeTc U2Tc

Computed at

2023-07-12 01:15:26.314771

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: agm005697356).

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 agm005697356
data_agm005697356
_cell_length_a     3.43220
_cell_length_b     5.27137
_cell_length_c     8.63758
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  61.71502
_cell_volume       137.61590
_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 0.61859 0.73320 0.55429 1.00000
  U2 U 0.38141 0.26680 0.44571 1.00000
  U3 U 0.61859 0.73320 0.94571 1.00000
  U4 U 0.38141 0.26680 0.05429 1.00000
  Fe1 Fe 0.12855 0.55738 0.75000 1.00000
  Fe2 Fe 0.87145 0.44262 0.25000 1.00000
  Tc1 Tc 0.09223 0.87545 0.25000 1.00000
  Tc2 Tc 0.90777 0.12455 0.75000 1.00000
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