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TbPrHo4

Alexandria ALEX

Alex-ID: agm018927014 · Space group: Cmcm (#63)

Basic Information

Formula
TbPrHo4
Alex-ID
agm018927014
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
381.93
ų
Cell a
9.4265
Å
Cell b
9.4265
Å
Cell c
11.5346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPrHo4
Tb
2.00 · 16.7%
Pr
2.00 · 16.7%
Ho
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.0029
eV/atom
Corrected total energy
-55.4951
eV
Raw total energy
-55.4951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
12.1474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_4163_spg11

Decomposition

TbPrHo4

Computed at

2025-03-23 07:15:49

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: agm018927014).

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 agm018927014
data_agm018927014
_cell_length_a     9.42646
_cell_length_b     9.42646
_cell_length_c     11.53465
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.12164
_cell_volume       381.93353
_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 0.72205 0.27795 0.25000 1.00000
  Tb2 Tb 0.27795 0.72205 0.75000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.05590 0.94410 0.25000 1.00000
  Ho2 Ho 0.94410 0.05590 0.75000 1.00000
  Ho3 Ho 0.83227 0.16773 0.00058 1.00000
  Ho4 Ho 0.16773 0.83227 0.99942 1.00000
  Ho5 Ho 0.16773 0.83227 0.50058 1.00000
  Ho6 Ho 0.83227 0.16773 0.49942 1.00000
  Ho7 Ho 0.38737 0.61263 0.25000 1.00000
  Ho8 Ho 0.61263 0.38737 0.75000 1.00000
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