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Tb2TmZrRh4

Alexandria ALEX

Alex-ID: agm043662972 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Tb2TmZrRh4
Alex-ID
agm043662972
Elements
4
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
156.38
ų
Cell a
3.3013
Å
Cell b
6.8466
Å
Cell c
6.9187
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2TmZrRh4
Tb
2.00 · 25.0%
Tm
1.00 · 12.5%
Zr
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-0.8580
eV/atom
Corrected total energy
-58.5542
eV
Raw total energy
-58.5542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_414_spg10

Decomposition

Tb2TmRh3 ZrRh

Computed at

2025-01-01 12:40:23

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: agm043662972).

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 agm043662972
data_agm043662972
_cell_length_a     3.30135
_cell_length_b     6.84662
_cell_length_c     6.91873
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.38454
_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 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.76001 0.26594 1.00000
  Rh2 Rh 0.50000 0.23999 0.73406 1.00000
  Rh3 Rh 0.50000 0.23999 0.26594 1.00000
  Rh4 Rh 0.50000 0.76001 0.73406 1.00000
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