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Ce2Hf5Th2

Alexandria ALEX

Alex-ID: agm009321663 · Space group: P-1 (#2)

Basic Information

Formula
Ce2Hf5Th2
Alex-ID
agm009321663
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
229.88
ų
Cell a
3.2582
Å
Cell b
7.7537
Å
Cell c
9.7693
Å
α angle
75.08
°
β angle
77.84
°
γ angle
77.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Hf5Th2
Ce
2.00 · 22.2%
Hf
5.00 · 55.6%
Th
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1598
eV/atom
Formation energy
0.1511
eV/atom
Corrected total energy
-75.1199
eV
Raw total energy
-75.1199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
15.3297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_301_spg12

Decomposition

Ce3Th Hf CeTh3

Computed at

2024-05-28 14:24:32.338715

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: agm009321663).

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 agm009321663
data_agm009321663
_cell_length_a     3.25815
_cell_length_b     7.75369
_cell_length_c     9.76933
_cell_angle_alpha  75.07607
_cell_angle_beta   77.84058
_cell_angle_gamma  77.80693
_cell_volume       229.88370
_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
  Ce1 Ce 0.07610 0.33107 0.10242 1.00000
  Ce2 Ce 0.92390 0.66893 0.89758 1.00000
  Hf1 Hf 0.38222 0.02292 0.67062 1.00000
  Hf2 Hf 0.61778 0.97708 0.32938 1.00000
  Hf3 Hf 0.35098 0.68060 0.21978 1.00000
  Hf4 Hf 0.64902 0.31940 0.78022 1.00000
  Hf5 Hf 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.88571 0.32802 0.42917 1.00000
  Th2 Th 0.11429 0.67198 0.57083 1.00000
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