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Tm4H2Rh

Alexandria ALEX

Alex-ID: agm073028906 · Space group: Fd-3m (#227)

Basic Information

Formula
Tm4H2Rh
Alex-ID
agm073028906
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
294.03
ų
Cell a
7.4639
Å
Cell b
7.4639
Å
Cell c
7.4639
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4H2Rh
Tm
8.00 · 57.1%
H
4.00 · 28.6%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.5256
eV/atom
Formation energy
-0.1373
eV/atom
Corrected total energy
-65.3562
eV
Raw total energy
-65.3561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0263
eV
DOS at Fermi level
13.8535
Total magnetisation
0.4337
μB

Additional Information

Prototype ID

AB2C4_656_spg15

Decomposition

Tm3Rh TmH2

Computed at

2024-10-28 21:54:25

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: agm073028906).

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 agm073028906
data_agm073028906
_cell_length_a     7.46392
_cell_length_b     7.46392
_cell_length_c     7.46392
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       294.02562
_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 0.88862 0.33415 0.88862 1.00000
  Tm2 Tm 0.36138 0.36138 0.36138 1.00000
  Tm3 Tm 0.33415 0.88862 0.88862 1.00000
  Tm4 Tm 0.36138 0.36138 0.91585 1.00000
  Tm5 Tm 0.88862 0.88862 0.33415 1.00000
  Tm6 Tm 0.91585 0.36138 0.36138 1.00000
  Tm7 Tm 0.88862 0.88862 0.88862 1.00000
  Tm8 Tm 0.36138 0.91585 0.36138 1.00000
  H1 H 0.12500 0.12500 0.12500 1.00000
  H2 H 0.62500 0.12500 0.12500 1.00000
  H3 H 0.12500 0.12500 0.62500 1.00000
  H4 H 0.12500 0.62500 0.12500 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.75000 0.75000 0.75000 1.00000
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