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Tb(CeHf4)2

Alexandria ALEX

Alex-ID: agm013500892 · Space group: P-1 (#2)

Basic Information

Formula
Tb(CeHf4)2
Alex-ID
agm013500892
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
263.27
ų
Cell a
5.5774
Å
Cell b
5.6168
Å
Cell c
8.5710
Å
α angle
90.28
°
β angle
96.04
°
γ angle
80.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(CeHf4)2
Tb
1.00 · 9.1%
Ce
2.00 · 18.2%
Hf
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1317
eV/atom
Formation energy
0.1317
eV/atom
Corrected total energy
-94.6790
eV
Raw total energy
-94.6790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_276_spg12

Decomposition

Tb Ce Hf

Computed at

2024-06-24 11:22:21.427796

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: agm013500892).

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 agm013500892
data_agm013500892
_cell_length_a     5.57738
_cell_length_b     5.61683
_cell_length_c     8.57105
_cell_angle_alpha  90.27584
_cell_angle_beta   96.04211
_cell_angle_gamma  80.42549
_cell_volume       263.27399
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.45056 0.08780 0.81330 1.00000
  Ce2 Ce 0.54944 0.91220 0.18670 1.00000
  Hf1 Hf 0.90370 0.18351 0.62011 1.00000
  Hf2 Hf 0.36426 0.28551 0.44595 1.00000
  Hf3 Hf 0.82895 0.37849 0.27882 1.00000
  Hf4 Hf 0.17105 0.62151 0.72118 1.00000
  Hf5 Hf 0.63574 0.71449 0.55405 1.00000
  Hf6 Hf 0.09630 0.81649 0.37989 1.00000
  Hf7 Hf 0.27992 0.46978 0.09973 1.00000
  Hf8 Hf 0.72008 0.53022 0.90027 1.00000
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