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TbHf(H4Rh)2

Alexandria ALEX

Alex-ID: agm007404077 · Space group: P2/m (#10)

Basic Information

Formula
TbHf(H4Rh)2
Alex-ID
agm007404077
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
118.85
ų
Cell a
4.5407
Å
Cell b
4.5253
Å
Cell c
5.7973
Å
α angle
89.99
°
β angle
89.95
°
γ angle
86.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHf(H4Rh)2
Tb
1.00 · 8.3%
Hf
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1312
eV/atom
Formation energy
-0.4130
eV/atom
Corrected total energy
-60.1620
eV
Raw total energy
-60.1620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1155_spg2

Decomposition

Hf4H15 HfH2 HfHRh3 TbH6Rh

Computed at

2024-03-16 05:24:35.747416

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: agm007404077).

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 agm007404077
data_agm007404077
_cell_length_a     4.54071
_cell_length_b     4.52526
_cell_length_c     5.79726
_cell_angle_alpha  89.99239
_cell_angle_beta   89.95393
_cell_angle_gamma  86.15351
_cell_volume       118.85312
_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 0.50000 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  H1 H 0.25752 0.73515 0.26528 1.00000
  H2 H 0.25777 0.73393 0.73353 1.00000
  H3 H 0.74248 0.26485 0.73472 1.00000
  H4 H 0.76126 0.71883 0.70718 1.00000
  H5 H 0.23874 0.28117 0.29282 1.00000
  H6 H 0.23872 0.28019 0.70742 1.00000
  H7 H 0.76128 0.71981 0.29258 1.00000
  H8 H 0.74223 0.26607 0.26647 1.00000
  Rh1 Rh 0.49993 0.99951 0.75402 1.00000
  Rh2 Rh 0.50007 0.00049 0.24598 1.00000
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