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HEAS Data Platform · Materials Science Database

TmH6Rh

Alexandria ALEX

Alex-ID: agm070929077 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
TmH6Rh
Alex-ID
agm070929077
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
516.77
ų
Cell a
8.0247
Å
Cell b
8.0247
Å
Cell c
8.0247
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmH6Rh
Tm
4.00 · 12.5%
H
24.00 · 75.0%
Rh
4.00 · 12.5%

Energy & Stability

Energy above hull
0.2328
eV/atom
Formation energy
-0.2835
eV/atom
Corrected total energy
-134.1169
eV
Raw total energy
-134.1169
eV

Electronic Structure

Indirect band gap
2.4632
eV
Direct band gap
2.4632
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

TmH6Rh

Computed at

2024-08-06 21:46:59.947081

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: agm070929077).

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 agm070929077
data_agm070929077
_cell_length_a     8.02474
_cell_length_b     8.02474
_cell_length_c     8.02474
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       516.76545
_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 0.12500 0.12500 0.12500 1.00000
  Tm2 Tm 0.37500 0.87500 0.62500 1.00000
  Tm3 Tm 0.87500 0.62500 0.37500 1.00000
  Tm4 Tm 0.62500 0.37500 0.87500 1.00000
  H1 H 0.18261 0.03141 0.49786 1.00000
  H2 H 0.31739 0.96859 0.99786 1.00000
  H3 H 0.81739 0.53141 0.00214 1.00000
  H4 H 0.68261 0.46859 0.50214 1.00000
  H5 H 0.49786 0.18261 0.03141 1.00000
  H6 H 0.99786 0.31739 0.96859 1.00000
  H7 H 0.00214 0.81739 0.53141 1.00000
  H8 H 0.50214 0.68261 0.46859 1.00000
  H9 H 0.03141 0.49786 0.18261 1.00000
  H10 H 0.96859 0.99786 0.31739 1.00000
  H11 H 0.53141 0.00214 0.81739 1.00000
  H12 H 0.46859 0.50214 0.68261 1.00000
  H13 H 0.28141 0.93261 0.25214 1.00000
  H14 H 0.21859 0.06739 0.75214 1.00000
  H15 H 0.78141 0.56739 0.74786 1.00000
  H16 H 0.71859 0.43261 0.24786 1.00000
  H17 H 0.43261 0.24786 0.71859 1.00000
  H18 H 0.56739 0.74786 0.78141 1.00000
  H19 H 0.06739 0.75214 0.21859 1.00000
  H20 H 0.93261 0.25214 0.28141 1.00000
  H21 H 0.74786 0.78141 0.56739 1.00000
  H22 H 0.24786 0.71859 0.43261 1.00000
  H23 H 0.25214 0.28141 0.93261 1.00000
  H24 H 0.75214 0.21859 0.06739 1.00000
  Rh1 Rh 0.62500 0.62500 0.62500 1.00000
  Rh2 Rh 0.87500 0.37500 0.12500 1.00000
  Rh3 Rh 0.37500 0.12500 0.87500 1.00000
  Rh4 Rh 0.12500 0.87500 0.37500 1.00000
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