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Tb3Pr2Er3

Alexandria ALEX

Alex-ID: agm009356083 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Tb3Pr2Er3
Alex-ID
agm009356083
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
259.34
ų
Cell a
10.7162
Å
Cell b
10.7162
Å
Cell c
10.7162
Å
α angle
152.62
°
β angle
152.68
°
γ angle
39.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pr2Er3
Tb
3.00 · 37.5%
Pr
2.00 · 25.0%
Er
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
0.0244
eV/atom
Corrected total energy
-36.9578
eV
Raw total energy
-36.9578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
10.9775
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C3_248_spg44

Decomposition

Tb5Pr3 Tb2PrEr6 Pr

Computed at

2024-05-10 13:48:52.109033

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: agm009356083).

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 agm009356083
data_agm009356083
_cell_length_a     10.71615
_cell_length_b     10.71615
_cell_length_c     10.71615
_cell_angle_alpha  152.61752
_cell_angle_beta   152.67634
_cell_angle_gamma  39.06934
_cell_volume       259.34158
_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 0.87802 0.37802 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.12198 0.62198 0.50000 1.00000
  Pr1 Pr 0.24988 0.24988 0.00000 1.00000
  Pr2 Pr 0.75012 0.75012 0.00000 1.00000
  Er1 Er 0.37759 0.87759 0.50000 1.00000
  Er2 Er 0.62241 0.12241 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
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