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Tb2FeH7

Alexandria ALEX

Alex-ID: agm006209262 · Space group: R-3m (#166)

Basic Information

Formula
Tb2FeH7
Alex-ID
agm006209262
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
120.24
ų
Cell a
4.5891
Å
Cell b
4.5891
Å
Cell c
7.1035
Å
α angle
108.79
°
β angle
71.18
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2FeH7
H
7.00 · 70.0%
Tb
2.00 · 20.0%
Fe
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-0.5325
eV/atom
Corrected total energy
-45.7300
eV
Raw total energy
-45.7300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
1.9012
Total magnetisation
0.6670
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

TbH3 TbFeH5 Fe

Computed at

2024-02-07 00:04:07

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: agm006209262).

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 agm006209262
data_agm006209262
_cell_length_a     4.58911
_cell_length_b     4.58910
_cell_length_c     7.10352
_cell_angle_alpha  108.79201
_cell_angle_beta   71.17920
_cell_angle_gamma  120.00159
_cell_volume       120.24460
_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
  H1 H 0.09431 0.73776 0.13695 1.00000
  H2 H 0.85219 0.97382 0.85669 1.00000
  H3 H 0.35552 0.47718 0.85681 1.00000
  H4 H 0.09459 0.23419 0.13656 1.00000
  H5 H 0.47319 0.85537 0.49681 1.00000
  H6 H 0.59096 0.23437 0.13682 1.00000
  H7 H 0.85193 0.47735 0.85705 1.00000
  Tb1 Tb 0.36671 0.96257 0.81646 1.00000
  Tb2 Tb 0.57978 0.74898 0.17717 1.00000
  Fe1 Fe 0.97320 0.35579 0.99684 1.00000
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