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TbFe2H7

Alexandria ALEX

Alex-ID: agm006209263 · Space group: P2 (#3)

Basic Information

Formula
TbFe2H7
Alex-ID
agm006209263
Elements
3
Sites
10
Space group
P2 (#3)
Crystal system
monoclinic
Volume
70.83
ų
Cell a
4.6229
Å
Cell b
3.4725
Å
Cell c
7.6718
Å
α angle
116.90
°
β angle
62.17
°
γ angle
138.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbFe2H7
H
7.00 · 70.0%
Fe
2.00 · 20.0%
Tb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2664
eV/atom
Formation energy
-0.0969
eV/atom
Corrected total energy
-45.2053
eV
Raw total energy
-45.2053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
4.4128
Total magnetisation
2.7530
μB

Additional Information

Prototype ID

AB2C7_555_spg2

Decomposition

FeH TbFeH5 H2

Computed at

2024-02-01 08:28:46

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: agm006209263).

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 agm006209263
data_agm006209263
_cell_length_a     4.62294
_cell_length_b     3.47247
_cell_length_c     7.67178
_cell_angle_alpha  116.89754
_cell_angle_beta   62.17435
_cell_angle_gamma  138.66307
_cell_volume       70.83325
_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 0.77263 0.90901 0.43083 1.00000
  H2 H 0.17454 0.44186 0.56278 1.00000
  H3 H 0.59547 0.72441 0.74264 1.00000
  H4 H 0.88751 0.99836 0.19587 1.00000
  H5 H 0.47078 0.13652 0.49734 1.00000
  H6 H 0.35164 0.98778 0.25077 1.00000
  H7 H 0.05973 0.77280 0.79774 1.00000
  Fe1 Fe 0.61916 0.16878 0.66618 1.00000
  Fe2 Fe 0.32730 0.53810 0.32732 1.00000
  Tb1 Tb 0.97363 0.37976 0.99671 1.00000
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