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TbPr3HoEr

Alexandria ALEX

Alex-ID: agm019112296 · Space group: Cmcm (#63)

Basic Information

Formula
TbPr3HoEr
Alex-ID
agm019112296
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
402.62
ų
Cell a
9.5873
Å
Cell b
9.5873
Å
Cell c
11.7392
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr3HoEr
Tb
2.00 · 16.7%
Pr
6.00 · 50.0%
Ho
2.00 · 16.7%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
0.0003
eV/atom
Corrected total energy
-56.2468
eV
Raw total energy
-56.2468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
13.0754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

PrHoEr Tb5Pr3 Pr

Computed at

2025-03-12 23:19:45

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: agm019112296).

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 agm019112296
data_agm019112296
_cell_length_a     9.58727
_cell_length_b     9.58727
_cell_length_c     11.73925
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.09085
_cell_volume       402.62147
_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 0.05583 0.94417 0.75000 1.00000
  Tb2 Tb 0.94417 0.05583 0.25000 1.00000
  Pr1 Pr 0.83427 0.16573 0.49649 1.00000
  Pr2 Pr 0.16573 0.83427 0.50351 1.00000
  Pr3 Pr 0.16573 0.83427 0.99649 1.00000
  Pr4 Pr 0.83427 0.16573 0.00351 1.00000
  Pr5 Pr 0.38913 0.61087 0.75000 1.00000
  Pr6 Pr 0.61087 0.38913 0.25000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.72125 0.27875 0.75000 1.00000
  Er2 Er 0.27875 0.72125 0.25000 1.00000
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