Navigation

HEAS Data Platform · Materials Science Database

Tb5PrTmTh2

Alexandria ALEX

Alex-ID: agm005177622 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Tb5PrTmTh2
Alex-ID
agm005177622
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
605.28
ų
Cell a
8.9067
Å
Cell b
8.9067
Å
Cell c
9.8935
Å
α angle
116.75
°
β angle
116.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5PrTmTh2
Tb
10.00 · 55.6%
Pr
2.00 · 11.1%
Tm
2.00 · 11.1%
Th
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3469
eV/atom
Formation energy
0.3374
eV/atom
Corrected total energy
-88.4504
eV
Raw total energy
-88.4504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.7008
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

Tb5Pr3 Tb5Pr TbTmTh2

Computed at

2023-01-19 13:54:37.737843

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: agm005177622).

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 agm005177622
data_agm005177622
_cell_length_a     8.90674
_cell_length_b     8.90674
_cell_length_c     9.89345
_cell_angle_alpha  116.75222
_cell_angle_beta   116.75222
_cell_angle_gamma  90.00000
_cell_volume       605.28046
_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 0.92909 0.42909 0.27366 1.00000
  Tb2 Tb 0.65544 0.15544 0.72634 1.00000
  Tb3 Tb 0.07091 0.57091 0.72634 1.00000
  Tb4 Tb 0.15544 0.07091 0.72634 1.00000
  Tb5 Tb 0.57091 0.65544 0.72634 1.00000
  Tb6 Tb 0.84456 0.92909 0.27366 1.00000
  Tb7 Tb 0.42909 0.34456 0.27366 1.00000
  Tb8 Tb 0.34456 0.84456 0.27366 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.25000 0.25000 0.50000 1.00000
  Pr2 Pr 0.75000 0.75000 0.50000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75000 0.25000 0.50000 1.00000
  Th1 Th 0.11876 0.38124 0.00000 1.00000
  Th2 Th 0.61876 0.11876 1.00000 1.00000
  Th3 Th 0.38124 0.88124 0.00000 1.00000
  Th4 Th 0.88124 0.61876 0.00000 1.00000
Get direct link