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Tb2PrTm4

Alexandria ALEX

Alex-ID: agm003441964 · Space group: C2 (#5)

Basic Information

Formula
Tb2PrTm4
Alex-ID
agm003441964
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
443.49
ų
Cell a
8.4657
Å
Cell b
9.8123
Å
Cell c
9.8205
Å
α angle
144.44
°
β angle
97.46
°
γ angle
94.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PrTm4
Tb
4.00 · 28.6%
Pr
2.00 · 14.3%
Tm
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
0.0789
eV/atom
Corrected total energy
-62.7650
eV
Raw total energy
-62.7650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
22.3187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1087_spg1

Decomposition

Tb5Pr3 Pr TbTm5

Computed at

2022-02-18 23:20:47.177224

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: agm003441964).

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 agm003441964
data_agm003441964
_cell_length_a     8.46572
_cell_length_b     9.81229
_cell_length_c     9.82052
_cell_angle_alpha  144.43995
_cell_angle_beta   97.46371
_cell_angle_gamma  94.96521
_cell_volume       443.49081
_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 0.69202 0.25069 0.76160 1.00000
  Tb2 Tb 0.55760 0.81713 0.05627 1.00000
  Tb3 Tb 0.62471 0.18675 0.06182 1.00000
  Tb4 Tb 0.12522 0.49232 0.86759 1.00000
  Pr1 Pr 0.19595 0.86371 0.87670 1.00000
  Pr2 Pr 0.05396 0.43181 0.16894 1.00000
  Tm1 Tm 0.97494 0.16122 0.26272 1.00000
  Tm2 Tm 0.48067 0.63735 0.23617 1.00000
  Tm3 Tm 0.76989 0.50509 0.65606 1.00000
  Tm4 Tm 0.83238 0.82237 0.61916 1.00000
  Tm5 Tm 0.33700 0.14809 0.44410 1.00000
  Tm6 Tm 0.27508 0.03913 0.68735 1.00000
  Tm7 Tm 0.41765 0.53614 0.48916 1.00000
  Tm8 Tm 0.91292 0.85820 0.31235 1.00000
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