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Tm3HPt2Rh3

Alexandria ALEX

Alex-ID: agm006647326 · Space group: P-62m (#189)

Basic Information

Formula
Tm3HPt2Rh3
Alex-ID
agm006647326
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
152.71
ų
Cell a
7.0936
Å
Cell b
7.0936
Å
Cell c
3.5044
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3HPt2Rh3
Tm
3.00 · 33.3%
H
1.00 · 11.1%
Pt
2.00 · 22.2%
Rh
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1398
eV/atom
Formation energy
-0.7927
eV/atom
Corrected total energy
-58.0191
eV
Raw total energy
-58.0191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Tm3Pt5 TmH3Rh Tm3Pt4 TmRh2

Computed at

2024-07-10 00:45:11.585714

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: agm006647326).

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 agm006647326
data_agm006647326
_cell_length_a     7.09357
_cell_length_b     7.09357
_cell_length_c     3.50435
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       152.70995
_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 0.63186 0.00000 0.00000 1.00000
  Tm2 Tm 0.36814 0.36814 0.00000 1.00000
  Tm3 Tm 0.00000 0.63186 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.33333 0.66667 0.50000 1.00000
  Pt2 Pt 0.66667 0.33333 0.50000 1.00000
  Rh1 Rh 0.00000 0.22566 0.50000 1.00000
  Rh2 Rh 0.77434 0.77434 0.50000 1.00000
  Rh3 Rh 0.22566 0.00000 0.50000 1.00000
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