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U2TcOs

Alexandria ALEX

Alex-ID: agm005697322 · Space group: C2/c (#15)

Basic Information

Formula
U2TcOs
Alex-ID
agm005697322
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
145.40
ų
Cell a
6.1047
Å
Cell b
7.0250
Å
Cell c
6.1288
Å
α angle
112.55
°
β angle
119.87
°
γ angle
39.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2TcOs
U
4.00 · 50.0%
Tc
2.00 · 25.0%
Os
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-0.0968
eV/atom
Corrected total energy
-89.1183
eV
Raw total energy
-89.1183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
10.4328
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2468_spg15

Decomposition

U2Os Tc2Os U2Tc

Computed at

2023-07-13 16:40:31.835791

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: agm005697322).

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 agm005697322
data_agm005697322
_cell_length_a     6.10466
_cell_length_b     7.02504
_cell_length_c     6.12881
_cell_angle_alpha  112.55249
_cell_angle_beta   119.86971
_cell_angle_gamma  39.63764
_cell_volume       145.39811
_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 0.83984 0.75649 0.67288 1.00000
  U2 U 0.33304 0.74351 0.67288 1.00000
  U3 U 0.16016 0.24351 0.32712 1.00000
  U4 U 0.66696 0.25649 0.32712 1.00000
  Tc1 Tc 0.66127 0.25000 0.82254 1.00000
  Tc2 Tc 0.33873 0.75000 0.17746 1.00000
  Os1 Os 0.16243 0.25000 0.82485 1.00000
  Os2 Os 0.83757 0.75000 0.17515 1.00000
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