Navigation

HEAS Data Platform · Materials Science Database

Tb2Pr(YTm2)2

Alexandria ALEX

Alex-ID: agm024331088 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pr(YTm2)2
Alex-ID
agm024331088
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.44
ų
Cell a
9.4587
Å
Cell b
9.4587
Å
Cell c
9.5035
Å
α angle
64.72
°
β angle
115.28
°
γ angle
158.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr(YTm2)2
Tb
2.00 · 22.2%
Pr
1.00 · 11.1%
Y
2.00 · 22.2%
Tm
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.0016
eV/atom
Corrected total energy
-44.8750
eV
Raw total energy
-44.8750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_91_spg2

Decomposition

Tb5Pr TbTm5 PrY2 YTm2

Computed at

2025-01-22 03:03:42

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: agm024331088).

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 agm024331088
data_agm024331088
_cell_length_a     9.45869
_cell_length_b     9.45869
_cell_length_c     9.50347
_cell_angle_alpha  64.71523
_cell_angle_beta   115.28477
_cell_angle_gamma  158.19035
_cell_volume       284.43837
_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 0.85272 0.14728 0.33630 1.00000
  Tb2 Tb 0.14728 0.85272 0.66370 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.33261 0.66739 0.99727 1.00000
  Y2 Y 0.66739 0.33261 0.00273 1.00000
  Tm1 Tm 0.81376 0.18624 0.66233 1.00000
  Tm2 Tm 0.18624 0.81376 0.33767 1.00000
  Tm3 Tm 0.51947 0.48053 0.33600 1.00000
  Tm4 Tm 0.48053 0.51947 0.66400 1.00000
Get direct link