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U5TcC4

Alexandria ALEX

Alex-ID: agm003654504 · Space group: Pmmn (#59)

Basic Information

Formula
U5TcC4
Alex-ID
agm003654504
Elements
3
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
304.18
ų
Cell a
5.9043
Å
Cell b
6.7028
Å
Cell c
7.6861
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U5TcC4
U
10.00 · 50.0%
Tc
2.00 · 10.0%
C
8.00 · 40.0%

Energy & Stability

Energy above hull
0.2823
eV/atom
Formation energy
0.0777
eV/atom
Corrected total energy
-205.8501
eV
Raw total energy
-205.8501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.0243
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB4C5_7_spg59

Decomposition

U2C U2Tc U4TcC4

Computed at

2022-04-06 07:00:12.490782

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: agm003654504).

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 agm003654504
data_agm003654504
_cell_length_a     5.90428
_cell_length_b     6.70276
_cell_length_c     7.68615
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       304.17910
_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 0.27472 0.80058 0.82726 1.00000
  U2 U 0.27472 0.19942 0.82726 1.00000
  U3 U 0.89845 0.50000 0.00000 1.00000
  U4 U 0.27472 0.80058 0.17274 1.00000
  U5 U 0.27472 0.19942 0.17274 1.00000
  U6 U 0.72528 0.69942 0.32726 1.00000
  U7 U 0.72528 0.30058 0.32726 1.00000
  U8 U 0.10155 0.00000 0.50000 1.00000
  U9 U 0.72528 0.30058 0.67274 1.00000
  U10 U 0.72528 0.69942 0.67274 1.00000
  Tc1 Tc 0.77992 0.00000 0.00000 1.00000
  Tc2 Tc 0.22008 0.50000 0.50000 1.00000
  C1 C 0.91988 0.00000 0.75961 1.00000
  C2 C 0.60434 0.73602 0.00000 1.00000
  C3 C 0.60434 0.26398 0.00000 1.00000
  C4 C 0.91988 0.00000 0.24039 1.00000
  C5 C 0.08012 0.50000 0.25961 1.00000
  C6 C 0.39566 0.76398 0.50000 1.00000
  C7 C 0.39566 0.23602 0.50000 1.00000
  C8 C 0.08012 0.50000 0.74039 1.00000
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