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TbCePr2Ho5

Alexandria ALEX

Alex-ID: agm005177633 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
TbCePr2Ho5
Alex-ID
agm005177633
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
579.60
ų
Cell a
8.5947
Å
Cell b
8.5947
Å
Cell c
9.9247
Å
α angle
115.66
°
β angle
115.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCePr2Ho5
Tb
2.00 · 11.1%
Ce
2.00 · 11.1%
Pr
4.00 · 22.2%
Ho
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2756
eV/atom
Formation energy
0.2722
eV/atom
Corrected total energy
-81.1529
eV
Raw total energy
-81.1529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
30.7491
Total magnetisation
1.9509
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Pr2Ho7 TbPrHo4 Pr Ce

Computed at

2023-03-24 21:40:36.793259

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: agm005177633).

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 agm005177633
data_agm005177633
_cell_length_a     8.59465
_cell_length_b     8.59465
_cell_length_c     9.92470
_cell_angle_alpha  115.65766
_cell_angle_beta   115.65766
_cell_angle_gamma  90.00000
_cell_volume       579.59693
_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 0.25000 0.25000 0.50000 1.00000
  Tb2 Tb 0.75000 0.75000 0.50000 1.00000
  Ce1 Ce 0.25000 0.75000 0.50000 1.00000
  Ce2 Ce 0.75000 0.25000 0.50000 1.00000
  Pr1 Pr 0.12081 0.37919 0.00000 1.00000
  Pr2 Pr 0.62081 0.12081 0.00000 1.00000
  Pr3 Pr 0.37919 0.87919 1.00000 1.00000
  Pr4 Pr 0.87919 0.62081 0.00000 1.00000
  Ho1 Ho 0.93612 0.43612 0.28341 1.00000
  Ho2 Ho 0.65270 0.15270 0.71659 1.00000
  Ho3 Ho 0.06388 0.56388 0.71659 1.00000
  Ho4 Ho 0.15270 0.06388 0.71659 1.00000
  Ho5 Ho 0.56388 0.65270 0.71659 1.00000
  Ho6 Ho 0.84730 0.93612 0.28341 1.00000
  Ho7 Ho 0.43612 0.34730 0.28341 1.00000
  Ho8 Ho 0.34730 0.84730 0.28341 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.00000 0.00000 0.00000 1.00000
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