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Tb3PrEr4

Alexandria ALEX

Alex-ID: agm017754773 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb3PrEr4
Alex-ID
agm017754773
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.78
ų
Cell a
12.0158
Å
Cell b
12.0158
Å
Cell c
6.1657
Å
α angle
75.17
°
β angle
104.83
°
γ angle
162.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PrEr4
Tb
3.00 · 37.5%
Pr
1.00 · 12.5%
Er
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
0.0015
eV/atom
Corrected total energy
-36.9203
eV
Raw total energy
-36.9203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.8212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1346_spg10

Decomposition

Tb2PrEr6 Tb5Pr

Computed at

2025-02-28 16:04:42

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: agm017754773).

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 agm017754773
data_agm017754773
_cell_length_a     12.01575
_cell_length_b     12.01575
_cell_length_c     6.16569
_cell_angle_alpha  75.16639
_cell_angle_beta   104.83361
_cell_angle_gamma  162.90373
_cell_volume       252.77526
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.37345 0.62655 0.70825 1.00000
  Tb3 Tb 0.62655 0.37345 0.29175 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.12627 0.87373 0.79049 1.00000
  Er2 Er 0.87373 0.12627 0.20951 1.00000
  Er3 Er 0.25076 0.74924 0.25050 1.00000
  Er4 Er 0.74924 0.25076 0.74950 1.00000
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