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TmNiRh

Alexandria ALEX

Alex-ID: agm003609262 · Space group: Imma (#74)

Basic Information

Formula
TmNiRh
Alex-ID
agm003609262
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
97.87
ų
Cell a
5.1712
Å
Cell b
5.1712
Å
Cell c
5.1712
Å
α angle
90.45
°
β angle
117.22
°
γ angle
122.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmNiRh
Tm
2.00 · 33.3%
Ni
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.6589
eV/atom
Corrected total energy
-39.1673
eV
Raw total energy
-39.1673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.2758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1865_spg46

Decomposition

TmNi5 TmRh2 TmRh

Computed at

2022-03-09 03:41:49.016206

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: agm003609262).

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 agm003609262
data_agm003609262
_cell_length_a     5.17119
_cell_length_b     5.17119
_cell_length_c     5.17119
_cell_angle_alpha  90.45005
_cell_angle_beta   117.22180
_cell_angle_gamma  122.32418
_cell_volume       97.87252
_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 0.25000 0.12006 0.87006 1.00000
  Tm2 Tm 0.75000 0.87994 0.12994 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
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