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U2Te4H

Alexandria ALEX

Alex-ID: agm007274971 · Space group: C2/m (#12)

Basic Information

Formula
U2Te4H
Alex-ID
agm007274971
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
419.31
ų
Cell a
7.5290
Å
Cell b
7.5290
Å
Cell c
7.5582
Å
α angle
84.35
°
β angle
84.35
°
γ angle
98.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Te4H
U
4.00 · 28.6%
Te
8.00 · 57.1%
H
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1844
eV/atom
Formation energy
-0.4211
eV/atom
Corrected total energy
-82.6614
eV
Raw total energy
-82.6614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
21.2379
Total magnetisation
9.8650
μB

Additional Information

Prototype ID

AB2C4_2006_spg65

Decomposition

UTe2H UTe2

Computed at

2024-07-10 03:07:40.746297

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: agm007274971).

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 agm007274971
data_agm007274971
_cell_length_a     7.52902
_cell_length_b     7.52902
_cell_length_c     7.55819
_cell_angle_alpha  84.35490
_cell_angle_beta   84.35490
_cell_angle_gamma  98.15139
_cell_volume       419.30681
_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 0.00000 0.50000 0.00000 1.00000
  U2 U 0.50000 0.00000 0.00000 1.00000
  U3 U 0.50000 0.50000 0.00000 1.00000
  U4 U 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.25015 0.69278 0.25682 1.00000
  Te2 Te 0.74985 0.30722 0.74318 1.00000
  Te3 Te 0.69278 0.25015 0.25682 1.00000
  Te4 Te 0.76192 0.76192 0.20165 1.00000
  Te5 Te 0.79060 0.79060 0.76968 1.00000
  Te6 Te 0.30722 0.74985 0.74318 1.00000
  Te7 Te 0.23808 0.23808 0.79835 1.00000
  Te8 Te 0.20940 0.20940 0.23032 1.00000
  H1 H 0.25037 0.25037 0.45377 1.00000
  H2 H 0.74963 0.74963 0.54623 1.00000
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