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UTi(CuH3)2

Alexandria ALEX

Alex-ID: agm007670381 · Space group: P-1 (#2)

Basic Information

Formula
UTi(CuH3)2
Alex-ID
agm007670381
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
88.51
ų
Cell a
3.0656
Å
Cell b
4.8982
Å
Cell c
5.9100
Å
α angle
86.34
°
β angle
88.98
°
γ angle
91.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTi(CuH3)2
U
1.00 · 10.0%
Ti
1.00 · 10.0%
Cu
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2331
eV/atom
Formation energy
-0.1022
eV/atom
Corrected total energy
-47.9629
eV
Raw total energy
-47.9629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
5.5891
Total magnetisation
2.1769
μB

Additional Information

Prototype ID

ABC2D6_1106_spg2

Decomposition

U4H15 TiH2 Cu CuH4

Computed at

2024-02-08 13:11:26

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: agm007670381).

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 agm007670381
data_agm007670381
_cell_length_a     3.06562
_cell_length_b     4.89824
_cell_length_c     5.90997
_cell_angle_alpha  86.33980
_cell_angle_beta   88.97806
_cell_angle_gamma  91.57437
_cell_volume       88.51328
_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 0.50000 0.00000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.99049 0.45578 0.71320 1.00000
  Cu2 Cu 0.00951 0.54422 0.28680 1.00000
  H1 H 0.98715 0.80567 0.72245 1.00000
  H2 H 0.46743 0.29368 0.80845 1.00000
  H3 H 0.50367 0.12330 0.13867 1.00000
  H4 H 0.01285 0.19433 0.27755 1.00000
  H5 H 0.53257 0.70632 0.19155 1.00000
  H6 H 0.49633 0.87670 0.86133 1.00000
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