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UTeH

Alexandria ALEX

Alex-ID: agm007359157 · Space group: C2/m (#12)

Basic Information

Formula
UTeH
Alex-ID
agm007359157
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.86
ų
Cell a
6.0100
Å
Cell b
6.0100
Å
Cell c
5.3538
Å
α angle
78.92
°
β angle
101.08
°
γ angle
143.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTeH
U
2.00 · 33.3%
Te
2.00 · 33.3%
H
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0816
eV/atom
Formation energy
-0.5514
eV/atom
Corrected total energy
-38.6473
eV
Raw total energy
-38.6473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
8.2541
Total magnetisation
6.0019
μB

Additional Information

Prototype ID

ABC_492_spg12

Decomposition

UTeH

Computed at

2025-04-16 00:57:59

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: agm007359157).

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 agm007359157
data_agm007359157
_cell_length_a     6.01001
_cell_length_b     6.01001
_cell_length_c     5.35383
_cell_angle_alpha  78.92017
_cell_angle_beta   101.07983
_cell_angle_gamma  143.03914
_cell_volume       113.86234
_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 0.37454 0.62546 0.18830 1.00000
  U2 U 0.62546 0.37454 0.81170 1.00000
  Te1 Te 0.89145 0.10855 0.69523 1.00000
  Te2 Te 0.10855 0.89145 0.30477 1.00000
  H1 H 0.77606 0.22394 0.13642 1.00000
  H2 H 0.22394 0.77606 0.86358 1.00000
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