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U3Ti2As3

Alexandria ALEX

Alex-ID: agm010021254 · Space group: P6_3/mcm (#193)

Basic Information

Formula
U3Ti2As3
Alex-ID
agm010021254
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
289.40
ų
Cell a
7.8836
Å
Cell b
7.8836
Å
Cell c
5.3767
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Ti2As3
U
6.00 · 37.5%
Ti
4.00 · 25.0%
As
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1988
eV/atom
Formation energy
-0.5185
eV/atom
Corrected total energy
-135.5027
eV
Raw total energy
-135.5027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
23.6219
Total magnetisation
3.8088
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

Ti12As7 U3TiAs5 U2As

Computed at

2024-04-06 15:04:27

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: agm010021254).

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 agm010021254
data_agm010021254
_cell_length_a     7.88364
_cell_length_b     7.88364
_cell_length_c     5.37667
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       289.39968
_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 0.20777 0.00000 0.75000 1.00000
  U2 U 0.79223 0.79223 0.75000 1.00000
  U3 U 0.00000 0.20777 0.75000 1.00000
  U4 U 0.79223 0.00000 0.25000 1.00000
  U5 U 0.20777 0.20777 0.25000 1.00000
  U6 U 0.00000 0.79223 0.25000 1.00000
  Ti1 Ti 0.33333 0.66667 0.00000 1.00000
  Ti2 Ti 0.66667 0.33333 0.50000 1.00000
  Ti3 Ti 0.66667 0.33333 0.00000 1.00000
  Ti4 Ti 0.33333 0.66667 0.50000 1.00000
  As1 As 0.58008 0.00000 0.75000 1.00000
  As2 As 0.41992 0.41992 0.75000 1.00000
  As3 As 0.00000 0.58008 0.75000 1.00000
  As4 As 0.41992 0.00000 0.25000 1.00000
  As5 As 0.58008 0.58008 0.25000 1.00000
  As6 As 0.00000 0.41992 0.25000 1.00000
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