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TbHRh

Alexandria ALEX

Alex-ID: agm005658781 · Space group: Imma (#74)

Basic Information

Formula
TbHRh
Alex-ID
agm005658781
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
87.20
ų
Cell a
4.9852
Å
Cell b
4.9210
Å
Cell c
4.9900
Å
α angle
60.46
°
β angle
60.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHRh
Tb
2.00 · 33.3%
H
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-0.7397
eV/atom
Corrected total energy
-34.8854
eV
Raw total energy
-34.8854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
3.2213
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7674_spg74

Decomposition

TbH2 TbRh2

Computed at

2023-06-17 15:59:03.108862

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: agm005658781).

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 agm005658781
data_agm005658781
_cell_length_a     4.98519
_cell_length_b     4.92097
_cell_length_c     4.99004
_cell_angle_alpha  60.45910
_cell_angle_beta   60.03300
_cell_angle_gamma  89.99998
_cell_volume       87.19959
_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 0.76782 0.68334 0.27742 1.00000
  Tb2 Tb 0.26781 0.18333 0.27742 1.00000
  H1 H 0.26779 0.68333 0.77744 1.00000
  H2 H 0.26778 0.18330 0.77744 1.00000
  Rh1 Rh 0.98779 0.43333 0.77742 1.00000
  Rh2 Rh 0.54783 0.93334 0.77741 1.00000
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