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TlFe(H3Rh)2

Alexandria ALEX

Alex-ID: agm007690283 · Space group: R-3m (#166)

Basic Information

Formula
TlFe(H3Rh)2
Alex-ID
agm007690283
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
106.35
ų
Cell a
6.3297
Å
Cell b
6.3297
Å
Cell c
6.3297
Å
α angle
42.87
°
β angle
42.87
°
γ angle
42.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlFe(H3Rh)2
Tl
1.00 · 10.0%
Fe
1.00 · 10.0%
H
6.00 · 60.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1170
eV/atom
Formation energy
0.0327
eV/atom
Corrected total energy
-44.6431
eV
Raw total energy
-44.6431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4422
Total magnetisation
2.6382
μB

Additional Information

Prototype ID

ABC2D6_578_spg12

Decomposition

FeH3Rh2 FeH Tl H8Rh3

Computed at

2024-05-29 07:19:37.199826

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: agm007690283).

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 agm007690283
data_agm007690283
_cell_length_a     6.32967
_cell_length_b     6.32967
_cell_length_c     6.32967
_cell_angle_alpha  42.86551
_cell_angle_beta   42.86551
_cell_angle_gamma  42.86551
_cell_volume       106.34572
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  H1 H 0.58996 0.58996 0.10400 1.00000
  H2 H 0.58996 0.10400 0.58996 1.00000
  H3 H 0.89600 0.41004 0.41004 1.00000
  H4 H 0.41004 0.41004 0.89600 1.00000
  H5 H 0.41004 0.89600 0.41004 1.00000
  H6 H 0.10400 0.58996 0.58996 1.00000
  Rh1 Rh 0.81545 0.81545 0.81545 1.00000
  Rh2 Rh 0.18455 0.18455 0.18455 1.00000
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