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Tb(PrTm2)2

Alexandria ALEX

Alex-ID: agm043588198 · Space group: R3m (#160)

Basic Information

Formula
Tb(PrTm2)2
Alex-ID
agm043588198
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
227.23
ų
Cell a
19.8168
Å
Cell b
19.8168
Å
Cell c
19.8168
Å
α angle
10.57
°
β angle
10.57
°
γ angle
10.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(PrTm2)2
Tb
1.00 · 14.3%
Pr
2.00 · 28.6%
Tm
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
0.0413
eV/atom
Corrected total energy
-31.7970
eV
Raw total energy
-31.7970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7892
Total magnetisation
-0.0062
μB

Additional Information

Prototype ID

AB2C4_430_spg160

Decomposition

Tb5Pr3 Pr TbTm5

Computed at

2025-05-27 14:53:22

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: agm043588198).

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 agm043588198
data_agm043588198
_cell_length_a     19.81679
_cell_length_b     19.81679
_cell_length_c     19.81679
_cell_angle_alpha  10.56543
_cell_angle_beta   10.56543
_cell_angle_gamma  10.56543
_cell_volume       227.22742
_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 0.42743 0.42743 0.42743 1.00000
  Pr1 Pr 0.61944 0.61944 0.61944 1.00000
  Pr2 Pr 0.52251 0.52251 0.52251 1.00000
  Tm1 Tm 0.80725 0.80725 0.80725 1.00000
  Tm2 Tm 0.90475 0.90475 0.90475 1.00000
  Tm3 Tm 0.71397 0.71397 0.71397 1.00000
  Tm4 Tm 0.33479 0.33479 0.33479 1.00000
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