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Tb2PrHoTh

Alexandria ALEX

Alex-ID: agm004998317 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
Tb2PrHoTh
Alex-ID
agm004998317
Elements
4
Sites
10
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
347.95
ų
Cell a
6.4499
Å
Cell b
8.5997
Å
Cell c
6.3582
Å
α angle
99.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PrHoTh
Tb
4.00 · 40.0%
Pr
2.00 · 20.0%
Ho
2.00 · 20.0%
Th
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3429
eV/atom
Formation energy
0.3337
eV/atom
Corrected total energy
-48.7624
eV
Raw total energy
-48.7624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
14.0207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1687_spg13

Decomposition

Tb5Pr3 Tb5Pr HoTh

Computed at

2022-07-05 01:49:18.960455

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: agm004998317).

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 agm004998317
data_agm004998317
_cell_length_a     6.44992
_cell_length_b     8.59972
_cell_length_c     6.35822
_cell_angle_alpha  99.39151
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.94732
_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 0.68390 0.68443 0.79995 1.00000
  Tb2 Tb 0.68390 0.31557 0.70005 1.00000
  Tb3 Tb 0.31610 0.68443 0.29995 1.00000
  Tb4 Tb 0.31610 0.31557 0.20005 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.17189 0.50000 0.75000 1.00000
  Ho2 Ho 0.82811 0.50000 0.25000 1.00000
  Th1 Th 0.54772 0.00000 0.25000 1.00000
  Th2 Th 0.45228 0.00000 0.75000 1.00000
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