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Tm(FeH2)4

Alexandria ALEX

Alex-ID: agm098028863 · Space group: Cm (#8)

Basic Information

Formula
Tm(FeH2)4
Alex-ID
agm098028863
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
107.74
ų
Cell a
5.1449
Å
Cell b
4.9798
Å
Cell c
5.1308
Å
α angle
119.07
°
β angle
72.39
°
γ angle
89.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(FeH2)4
Tm
1.00 · 7.7%
Fe
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1877
eV/atom
Formation energy
-0.1126
eV/atom
Corrected total energy
-65.7045
eV
Raw total energy
-65.7045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
6.2327
Total magnetisation
6.4596
μB

Additional Information

Prototype ID

AB4C8_156_spg12

Decomposition

FeH TmFeH5

Computed at

2025-06-16 01:09:37

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: agm098028863).

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 agm098028863
data_agm098028863
_cell_length_a     5.14493
_cell_length_b     4.97983
_cell_length_c     5.13076
_cell_angle_alpha  119.07254
_cell_angle_beta   72.39218
_cell_angle_gamma  89.88186
_cell_volume       107.74203
_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
  Tm1 Tm 0.47004 0.88340 0.77747 1.00000
  Fe1 Fe 0.90729 0.04401 0.08621 1.00000
  Fe2 Fe 0.02844 0.51521 0.52777 1.00000
  Fe3 Fe 0.01674 0.50384 0.00715 1.00000
  Fe4 Fe 0.02671 0.01407 0.52984 1.00000
  H1 H 0.15629 0.29411 0.12433 1.00000
  H2 H 0.24357 0.30804 0.61548 1.00000
  H3 H 0.26856 0.71653 0.43341 1.00000
  H4 H 0.78402 0.22998 0.93247 1.00000
  H5 H 0.15340 0.83141 0.12697 1.00000
  H6 H 0.78676 0.70340 0.93214 1.00000
  H7 H 0.79664 0.25233 0.50068 1.00000
  H8 H 0.86155 0.70369 0.40608 1.00000
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