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Tm2ZnRh2

Alexandria ALEX

Alex-ID: agm002246764 · Space group: Immm (#71)

Basic Information

Formula
Tm2ZnRh2
Alex-ID
agm002246764
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
97.29
ų
Cell a
4.1105
Å
Cell b
5.3963
Å
Cell c
5.3963
Å
α angle
65.77
°
β angle
67.62
°
γ angle
67.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2ZnRh2
Zn
1.00 · 20.0%
Tm
2.00 · 40.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.8377
eV/atom
Corrected total energy
-29.1128
eV
Raw total energy
-29.1128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0565
eV
DOS at Fermi level
2.6274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

TmZnRh TmRh

Computed at

2018-06-26 14:43:09

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: agm002246764).

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 agm002246764
data_agm002246764
_cell_length_a     4.11048
_cell_length_b     5.39629
_cell_length_c     5.39630
_cell_angle_alpha  65.77469
_cell_angle_beta   67.61867
_cell_angle_gamma  67.61869
_cell_volume       97.28988
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.79624 0.70357 0.70357 1.00000
  Tm2 Tm 0.20376 0.29643 0.29643 1.00000
  Rh1 Rh 0.50000 0.26609 0.73391 1.00000
  Rh2 Rh 0.50000 0.73391 0.26609 1.00000
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