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TmCu2H7Rh2

Alexandria ALEX

Alex-ID: agm006462004 · Space group: Imm2 (#44)

Basic Information

Formula
TmCu2H7Rh2
Alex-ID
agm006462004
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
101.73
ų
Cell a
6.5992
Å
Cell b
6.5992
Å
Cell c
6.5992
Å
α angle
147.43
°
β angle
138.58
°
γ angle
53.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCu2H7Rh2
Tm
1.00 · 8.3%
Cu
2.00 · 16.7%
H
7.00 · 58.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1157
eV/atom
Formation energy
-0.2442
eV/atom
Corrected total energy
-53.1028
eV
Raw total energy
-53.1028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
3.0872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_152_spg44

Decomposition

Tm2(H3Rh)3 TmH6Rh Cu H8Rh3

Computed at

2024-02-29 00:50:50.043552

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: agm006462004).

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 agm006462004
data_agm006462004
_cell_length_a     6.59919
_cell_length_b     6.59919
_cell_length_c     6.59919
_cell_angle_alpha  147.42912
_cell_angle_beta   138.57919
_cell_angle_gamma  53.65849
_cell_volume       101.73048
_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 0.92819 0.00000 0.92819 1.00000
  Cu1 Cu 0.57510 0.60663 0.96846 1.00000
  Cu2 Cu 0.36183 0.39337 0.96846 1.00000
  H1 H 0.17421 0.59320 0.58102 1.00000
  H2 H 0.12351 0.22560 0.89791 1.00000
  H3 H 0.36622 0.88441 0.48181 1.00000
  H4 H 0.98782 0.40680 0.58102 1.00000
  H5 H 0.67231 0.77440 0.89791 1.00000
  H6 H 0.59740 0.11559 0.48181 1.00000
  H7 H 0.68525 0.50000 0.18525 1.00000
  Rh1 Rh 0.25213 0.73789 0.51424 1.00000
  Rh2 Rh 0.77635 0.26211 0.51424 1.00000
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