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TbTm(ZrRh2)2

Alexandria ALEX

Alex-ID: agm045190843 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
TbTm(ZrRh2)2
Alex-ID
agm045190843
Elements
4
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
151.89
ų
Cell a
3.3287
Å
Cell b
6.6765
Å
Cell c
6.8346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTm(ZrRh2)2
Tb
1.00 · 12.5%
Tm
1.00 · 12.5%
Zr
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.8448
eV/atom
Corrected total energy
-62.3640
eV
Raw total energy
-62.3640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
4.8144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_467_spg10

Decomposition

TbTm2Rh3 Tb2TmRh3 ZrRh

Computed at

2024-12-04 18:26:58

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: agm045190843).

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 agm045190843
data_agm045190843
_cell_length_a     3.32871
_cell_length_b     6.67652
_cell_length_c     6.83458
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.89312
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Zr1 Zr 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.74718 0.73011 1.00000
  Rh2 Rh 0.50000 0.25282 0.26989 1.00000
  Rh3 Rh 0.50000 0.25282 0.73011 1.00000
  Rh4 Rh 0.50000 0.74718 0.26989 1.00000
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