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TmCu2H7Rh2

Alexandria ALEX

Alex-ID: agm006708136 · Space group: C2/m (#12)

Basic Information

Formula
TmCu2H7Rh2
Alex-ID
agm006708136
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
100.67
ų
Cell a
8.8592
Å
Cell b
8.8592
Å
Cell c
3.4419
Å
α angle
78.94
°
β angle
78.94
°
γ angle
22.33
°

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
0.1209
eV/atom
Formation energy
-0.2390
eV/atom
Corrected total energy
-53.0409
eV
Raw total energy
-53.0409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0557
eV
DOS at Fermi level
2.6966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_92_spg12

Decomposition

Tm2(H3Rh)3 TmH6Rh Cu H8Rh3

Computed at

2024-02-24 16:45:08

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: agm006708136).

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 agm006708136
data_agm006708136
_cell_length_a     8.85922
_cell_length_b     8.85922
_cell_length_c     3.44190
_cell_angle_alpha  78.94381
_cell_angle_beta   78.94381
_cell_angle_gamma  22.33305
_cell_volume       100.67029
_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 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.78620 0.78620 0.70849 1.00000
  Cu2 Cu 0.21380 0.21380 0.29151 1.00000
  H1 H 0.90707 0.90707 0.09490 1.00000
  H2 H 0.70310 0.70310 0.07731 1.00000
  H3 H 0.58651 0.58651 0.42120 1.00000
  H4 H 0.09293 0.09293 0.90510 1.00000
  H5 H 0.29690 0.29690 0.92269 1.00000
  H6 H 0.41349 0.41349 0.57880 1.00000
  H7 H 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.38605 0.38605 0.10912 1.00000
  Rh2 Rh 0.61395 0.61395 0.89088 1.00000
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