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UTiAs

Alexandria ALEX

Alex-ID: agm002190875 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
UTiAs
Alex-ID
agm002190875
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.57
ų
Cell a
3.8572
Å
Cell b
3.8572
Å
Cell c
8.4662
Å
α angle
107.66
°
β angle
107.66
°
γ angle
90.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTiAs
As
2.00 · 33.3%
U
2.00 · 33.3%
Ti
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1122
eV/atom
Formation energy
-0.5929
eV/atom
Corrected total energy
-51.2224
eV
Raw total energy
-51.2224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
9.6928
Total magnetisation
2.0104
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Ti12As7 U2As U

Computed at

2018-05-26 10:04:45

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: agm002190875).

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 agm002190875
data_agm002190875
_cell_length_a     3.85720
_cell_length_b     3.85720
_cell_length_c     8.46616
_cell_angle_alpha  107.66336
_cell_angle_beta   107.66336
_cell_angle_gamma  90.82560
_cell_volume       113.57350
_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
  As1 As 0.16440 0.16440 0.24256 1.00000
  As2 As 0.83560 0.83560 0.75744 1.00000
  U1 U 0.75820 0.75820 0.38492 1.00000
  U2 U 0.24180 0.24180 0.61508 1.00000
  Ti1 Ti 0.00000 0.50000 0.00000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
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