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TmZn3Rh2

Alexandria ALEX

Alex-ID: agm034216263 · Space group: Cmmm (#65)

Basic Information

Formula
TmZn3Rh2
Alex-ID
agm034216263
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
100.03
ų
Cell a
5.2361
Å
Cell b
5.2361
Å
Cell c
4.0031
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmZn3Rh2
Tm
1.00 · 16.7%
Zn
3.00 · 50.0%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-0.5067
eV/atom
Corrected total energy
-26.0494
eV
Raw total energy
-26.0494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_27_spg6

Decomposition

Zn2Rh TmZnRh

Computed at

2024-09-13 13:23:46.700844

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: agm034216263).

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 agm034216263
data_agm034216263
_cell_length_a     5.23606
_cell_length_b     5.23606
_cell_length_c     4.00310
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.29143
_cell_volume       100.03380
_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 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.16982 0.83018 0.00000 1.00000
  Zn2 Zn 0.83018 0.16982 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
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