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UTiP

Alexandria ALEX

Alex-ID: agm005684722 · Space group: Pnma (#62)

Basic Information

Formula
UTiP
Alex-ID
agm005684722
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
204.70
ų
Cell a
3.6072
Å
Cell b
7.7962
Å
Cell c
7.2789
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTiP
U
4.00 · 33.3%
Ti
4.00 · 33.3%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.8892
eV/atom
Corrected total energy
-109.0428
eV
Raw total energy
-109.0428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
16.7974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

Ti7P4 U2P U

Computed at

2023-06-18 06:46:24.971429

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: agm005684722).

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 agm005684722
data_agm005684722
_cell_length_a     3.60715
_cell_length_b     7.79624
_cell_length_c     7.27886
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.69778
_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 0.25000 0.38302 0.52274 1.00000
  U2 U 0.75000 0.61698 0.47726 1.00000
  U3 U 0.25000 0.11698 0.02274 1.00000
  U4 U 0.75000 0.88302 0.97726 1.00000
  Ti1 Ti 0.25000 0.56196 0.13290 1.00000
  Ti2 Ti 0.75000 0.43804 0.86710 1.00000
  Ti3 Ti 0.25000 0.93804 0.63290 1.00000
  Ti4 Ti 0.75000 0.06196 0.36710 1.00000
  P1 P 0.25000 0.65099 0.79750 1.00000
  P2 P 0.75000 0.34901 0.20250 1.00000
  P3 P 0.25000 0.84901 0.29750 1.00000
  P4 P 0.75000 0.15099 0.70250 1.00000
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