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Tb2Pr2Er2Al

Alexandria ALEX

Alex-ID: agm011294443 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb2Pr2Er2Al
Alex-ID
agm011294443
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
213.34
ų
Cell a
3.5808
Å
Cell b
3.5808
Å
Cell c
16.8314
Å
α angle
83.88
°
β angle
96.12
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr2Er2Al
Tb
2.00 · 28.6%
Pr
2.00 · 28.6%
Er
2.00 · 28.6%
Al
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.0945
eV/atom
Corrected total energy
-32.3650
eV
Raw total energy
-32.3650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7621
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

Tb5Pr3 Er2Al Pr

Computed at

2025-06-08 15:32:47

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: agm011294443).

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 agm011294443
data_agm011294443
_cell_length_a     3.58079
_cell_length_b     3.58079
_cell_length_c     16.83138
_cell_angle_alpha  83.87813
_cell_angle_beta   96.12187
_cell_angle_gamma  89.97614
_cell_volume       213.34327
_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 0.63041 0.36959 0.76101 1.00000
  Tb2 Tb 0.36959 0.63041 0.23899 1.00000
  Pr1 Pr 0.79184 0.20816 0.08310 1.00000
  Pr2 Pr 0.20816 0.79184 0.91690 1.00000
  Er1 Er 0.94481 0.05519 0.39011 1.00000
  Er2 Er 0.05519 0.94481 0.60989 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
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