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TbPr2Ho4Sc

Alexandria ALEX

Alex-ID: agm004863350 · Space group: Imma (#74)

Basic Information

Formula
TbPr2Ho4Sc
Alex-ID
agm004863350
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
520.41
ų
Cell a
9.4262
Å
Cell b
9.4262
Å
Cell c
11.7509
Å
α angle
128.55
°
β angle
128.55
°
γ angle
88.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr2Ho4Sc
Tb
2.00 · 12.5%
Pr
4.00 · 25.0%
Ho
8.00 · 50.0%
Sc
2.00 · 12.5%

Energy & Stability

Energy above hull
0.4273
eV/atom
Formation energy
0.4187
eV/atom
Corrected total energy
-70.9917
eV
Raw total energy
-70.9917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
36.3217
Total magnetisation
2.9014
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

Pr2Ho7 TbPrHo4 Tb2HoSc5 Pr

Computed at

2023-01-29 06:16:11.224548

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: agm004863350).

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 agm004863350
data_agm004863350
_cell_length_a     9.42623
_cell_length_b     9.42623
_cell_length_c     11.75086
_cell_angle_alpha  128.54701
_cell_angle_beta   128.54707
_cell_angle_gamma  88.06546
_cell_volume       520.41192
_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 0.00001 1.00000
  Tb2 Tb 1.00000 0.50000 0.49999 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.50000 0.50000 1.00000 1.00000
  Ho1 Ho 0.23469 0.76420 0.99941 1.00000
  Ho2 Ho 0.73580 0.26531 0.50059 1.00000
  Ho3 Ho 0.26420 0.73468 0.49941 1.00000
  Ho4 Ho 0.76532 0.23580 0.00059 1.00000
  Ho5 Ho 0.74959 0.74779 0.98168 1.00000
  Ho6 Ho 0.75221 0.75041 0.51832 1.00000
  Ho7 Ho 0.24779 0.24960 0.48168 1.00000
  Ho8 Ho 0.25040 0.25221 0.01832 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.99999 0.00000 1.00000 1.00000
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