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UTcAs4

Alexandria ALEX

Alex-ID: agm003746057 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
UTcAs4
Alex-ID
agm003746057
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
255.94
ų
Cell a
6.1213
Å
Cell b
6.7479
Å
Cell c
6.6544
Å
α angle
90.00
°
β angle
68.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTcAs4
U
2.00 · 16.7%
Tc
2.00 · 16.7%
As
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3618
eV/atom
Formation energy
-0.0870
eV/atom
Corrected total energy
-81.5488
eV
Raw total energy
-81.5488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
15.6950
Total magnetisation
3.9222
μB

Additional Information

Prototype ID

ABC4_1232_spg14

Decomposition

UAs2 Tc2As3 As

Computed at

2022-04-18 07:15:48.875810

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: agm003746057).

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 agm003746057
data_agm003746057
_cell_length_a     6.12132
_cell_length_b     6.74790
_cell_length_c     6.65437
_cell_angle_alpha  90.00000
_cell_angle_beta   68.61410
_cell_angle_gamma  90.00000
_cell_volume       255.94036
_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
  U2 U 0.50000 0.50000 0.00000 1.00000
  Tc1 Tc 0.50000 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.50000 0.50000 1.00000
  As1 As 0.00247 0.61125 0.14516 1.00000
  As2 As 0.49753 0.11125 0.85484 1.00000
  As3 As 0.39760 0.35755 0.44067 1.00000
  As4 As 0.10240 0.85755 0.55933 1.00000
  As5 As 0.99753 0.38875 0.85484 1.00000
  As6 As 0.50247 0.88875 0.14516 1.00000
  As7 As 0.60240 0.64245 0.55933 1.00000
  As8 As 0.89760 0.14245 0.44067 1.00000
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