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Tb4Ho2ScRh

Alexandria ALEX

Alex-ID: agm012476572 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb4Ho2ScRh
Alex-ID
agm012476572
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
220.21
ų
Cell a
5.1027
Å
Cell b
5.1027
Å
Cell c
8.4572
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Ho2ScRh
Tb
4.00 · 50.0%
Ho
2.00 · 25.0%
Sc
1.00 · 12.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1895
eV/atom
Formation energy
-0.0833
eV/atom
Corrected total energy
-42.0358
eV
Raw total energy
-42.0358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.2408
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

ABC2D4_262_spg65

Decomposition

HoScRh Ho3Rh Tb2HoSc5 Tb

Computed at

2024-07-13 14:01:56.389868

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: agm012476572).

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 agm012476572
data_agm012476572
_cell_length_a     5.10272
_cell_length_b     5.10272
_cell_length_c     8.45715
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.20554
_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 0.71023 1.00000
  Tb2 Tb 0.00000 0.50000 0.28977 1.00000
  Tb3 Tb 0.50000 0.00000 0.71023 1.00000
  Tb4 Tb 0.50000 0.00000 0.28977 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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