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Hf2Th2U3

Alexandria ALEX

Alex-ID: agm009980907 · Space group: C2/m (#12)

Basic Information

Formula
Hf2Th2U3
Alex-ID
agm009980907
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.72
ų
Cell a
5.9101
Å
Cell b
5.9101
Å
Cell c
9.0435
Å
α angle
88.77
°
β angle
88.77
°
γ angle
32.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Th2U3
Hf
2.00 · 28.6%
Th
2.00 · 28.6%
U
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2387
eV/atom
Formation energy
0.2387
eV/atom
Corrected total energy
-66.9454
eV
Raw total energy
-66.9454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
14.1841
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Hf Th U

Computed at

2024-06-04 00:17:51.853141

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: agm009980907).

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 agm009980907
data_agm009980907
_cell_length_a     5.91014
_cell_length_b     5.91014
_cell_length_c     9.04353
_cell_angle_alpha  88.77103
_cell_angle_beta   88.77103
_cell_angle_gamma  32.72387
_cell_volume       170.72365
_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
  Hf1 Hf 0.15294 0.15294 0.09361 1.00000
  Hf2 Hf 0.84706 0.84706 0.90639 1.00000
  Th1 Th 0.57967 0.57967 0.78621 1.00000
  Th2 Th 0.42033 0.42033 0.21379 1.00000
  U1 U 0.29297 0.29297 0.59670 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  U3 U 0.70703 0.70703 0.40330 1.00000
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