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UTc5As6

Alexandria ALEX

Alex-ID: agm003677548 · Space group: C2/m (#12)

Basic Information

Formula
UTc5As6
Alex-ID
agm003677548
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.67
ų
Cell a
7.0239
Å
Cell b
5.4888
Å
Cell c
6.2105
Å
α angle
63.77
°
β angle
81.25
°
γ angle
69.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTc5As6
U
1.00 · 8.3%
Tc
5.00 · 41.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3054
eV/atom
Formation energy
-0.0747
eV/atom
Corrected total energy
-91.9112
eV
Raw total energy
-91.9112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
12.6857
Total magnetisation
2.0405
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

U4Tc7As6 Tc2As3 Tc

Computed at

2022-04-09 19:25:23.810794

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: agm003677548).

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 agm003677548
data_agm003677548
_cell_length_a     7.02391
_cell_length_b     5.48883
_cell_length_c     6.21049
_cell_angle_alpha  63.77482
_cell_angle_beta   81.25245
_cell_angle_gamma  69.86993
_cell_volume       201.66678
_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 0.50000 0.12030 0.75940 1.00000
  Tc2 Tc 1.00000 0.30710 0.38581 1.00000
  Tc3 Tc 0.50000 0.50000 0.00000 1.00000
  Tc4 Tc 0.00000 0.69290 0.61419 1.00000
  Tc5 Tc 0.50000 0.87970 0.24060 1.00000
  As1 As 0.70491 0.08442 0.38378 1.00000
  As2 As 0.29509 0.53180 0.38378 1.00000
  As3 As 0.21741 0.33368 0.00000 1.00000
  As4 As 0.78259 0.66632 1.00000 1.00000
  As5 As 0.70491 0.46820 0.61622 1.00000
  As6 As 0.29509 0.91558 0.61622 1.00000
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