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Tb(Ce2H)4

Alexandria ALEX

Alex-ID: agm097724406 · Space group: P1 (#1)

Basic Information

Formula
Tb(Ce2H)4
Alex-ID
agm097724406
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
269.64
ų
Cell a
3.5463
Å
Cell b
9.0531
Å
Cell c
9.7720
Å
α angle
60.07
°
β angle
93.55
°
γ angle
97.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Ce2H)4
Tb
1.00 · 7.7%
Ce
8.00 · 61.5%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1635
eV/atom
Formation energy
-0.1574
eV/atom
Corrected total energy
-67.1080
eV
Raw total energy
-67.1080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
30.3460
Total magnetisation
2.4370
μB

Additional Information

Prototype ID

AB4C8_1798_spg8

Decomposition

Tb3CeH8 CeH2 Ce

Computed at

2025-06-21 19:12:31

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: agm097724406).

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 agm097724406
data_agm097724406
_cell_length_a     3.54634
_cell_length_b     9.05310
_cell_length_c     9.77198
_cell_angle_alpha  60.07024
_cell_angle_beta   93.54936
_cell_angle_gamma  97.37682
_cell_volume       269.64170
_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 0.27038 0.94765 0.02434 1.00000
  Ce1 Ce 0.47704 0.07714 0.32531 1.00000
  Ce2 Ce 0.60328 0.59142 0.03200 1.00000
  Ce3 Ce 0.12989 0.66050 0.64935 1.00000
  Ce4 Ce 0.35423 0.36058 0.69314 1.00000
  Ce5 Ce 0.83279 0.68233 0.37337 1.00000
  Ce6 Ce 0.27050 0.36492 0.32695 1.00000
  Ce7 Ce 0.83982 0.28460 0.03576 1.00000
  Ce8 Ce 0.78273 0.02433 0.67959 1.00000
  H1 H 0.80702 0.14150 0.86114 1.00000
  H2 H 0.07488 0.56605 0.90596 1.00000
  H3 H 0.82171 0.35237 0.51734 1.00000
  H4 H 0.23575 0.94662 0.57575 1.00000
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