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Tb3PrEr5

Alexandria ALEX

Alex-ID: agm005961759 · Space group: C2/c (#15)

Basic Information

Formula
Tb3PrEr5
Alex-ID
agm005961759
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
595.04
ų
Cell a
10.0435
Å
Cell b
10.0435
Å
Cell c
11.3020
Å
α angle
67.45
°
β angle
67.45
°
γ angle
34.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PrEr5
Tb
6.00 · 33.3%
Pr
2.00 · 11.1%
Er
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3420
eV/atom
Formation energy
0.3372
eV/atom
Corrected total energy
-76.9204
eV
Raw total energy
-76.9204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
28.1324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_368_spg15

Decomposition

Tb5Er4 Tb2PrEr6 Tb5Pr

Computed at

2023-08-07 00:02:26.467383

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: agm005961759).

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 agm005961759
data_agm005961759
_cell_length_a     10.04354
_cell_length_b     10.04354
_cell_length_c     11.30197
_cell_angle_alpha  67.45275
_cell_angle_beta   67.45275
_cell_angle_gamma  34.74793
_cell_volume       595.04341
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.05583 0.58586 0.36182 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.94417 0.41414 0.63818 1.00000
  Tb5 Tb 0.58586 0.05583 0.86182 1.00000
  Tb6 Tb 0.41414 0.94417 0.13818 1.00000
  Pr1 Pr 0.89933 0.10067 0.75000 1.00000
  Pr2 Pr 0.10067 0.89933 0.25000 1.00000
  Er1 Er 0.40637 0.59363 0.75000 1.00000
  Er2 Er 0.92013 0.42171 0.96953 1.00000
  Er3 Er 0.57987 0.09620 0.19359 1.00000
  Er4 Er 0.07987 0.57829 0.03047 1.00000
  Er5 Er 0.90380 0.42013 0.30641 1.00000
  Er6 Er 0.59363 0.40637 0.25000 1.00000
  Er7 Er 0.42171 0.92013 0.46953 1.00000
  Er8 Er 0.57829 0.07987 0.53047 1.00000
  Er9 Er 0.09620 0.57987 0.69359 1.00000
  Er10 Er 0.42013 0.90380 0.80641 1.00000
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