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Tb3PrEr2

Alexandria ALEX

Alex-ID: agm034684703 · Space group: C2/m (#12)

Basic Information

Formula
Tb3PrEr2
Alex-ID
agm034684703
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.16
ų
Cell a
3.5664
Å
Cell b
9.4464
Å
Cell c
12.3545
Å
α angle
109.13
°
β angle
90.06
°
γ angle
100.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PrEr2
Tb
6.00 · 50.0%
Pr
2.00 · 16.7%
Er
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
0.0230
eV/atom
Corrected total energy
-55.3377
eV
Raw total energy
-55.3377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
16.0111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2251_spg2

Decomposition

Tb5Pr3 Tb2PrEr6 Tb5Pr

Computed at

2025-04-14 06:24:36

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: agm034684703).

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 agm034684703
data_agm034684703
_cell_length_a     3.56637
_cell_length_b     9.44641
_cell_length_c     12.35451
_cell_angle_alpha  109.13194
_cell_angle_beta   90.05966
_cell_angle_gamma  100.95543
_cell_volume       385.15969
_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 0.83529 0.67008 0.25503 1.00000
  Tb2 Tb 0.49837 0.99715 0.74724 1.00000
  Tb3 Tb 0.16471 0.32992 0.74497 1.00000
  Tb4 Tb 0.83268 0.66535 0.74570 1.00000
  Tb5 Tb 0.16732 0.33465 0.25430 1.00000
  Tb6 Tb 0.50163 0.00285 0.25276 1.00000
  Pr1 Pr 0.33482 0.66981 0.00007 1.00000
  Pr2 Pr 0.66518 0.33019 0.99993 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.33372 0.66717 0.50089 1.00000
  Er4 Er 0.66628 0.33283 0.49911 1.00000
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