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Tm3Zn2Rh

Alexandria ALEX

Alex-ID: agm017883763 · Space group: Cmmm (#65)

Basic Information

Formula
Tm3Zn2Rh
Alex-ID
agm017883763
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
125.34
ų
Cell a
7.6810
Å
Cell b
7.6810
Å
Cell c
3.4997
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Zn2Rh
Tm
3.00 · 50.0%
Zn
2.00 · 33.3%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-0.5731
eV/atom
Corrected total energy
-26.7612
eV
Raw total energy
-26.7612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0536
eV
DOS at Fermi level
3.6591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_110_spg71

Decomposition

Tm3Zn2Rh

Computed at

2024-12-04 18:08:27

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: agm017883763).

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 agm017883763
data_agm017883763
_cell_length_a     7.68097
_cell_length_b     7.68097
_cell_length_c     3.49966
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.62358
_cell_volume       125.33784
_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 0.00000 1.00000
  Tm2 Tm 0.65792 0.34208 0.00000 1.00000
  Tm3 Tm 0.34208 0.65792 0.00000 1.00000
  Zn1 Zn 0.17322 0.82678 0.50000 1.00000
  Zn2 Zn 0.82678 0.17322 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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