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TbPr3Er2

Alexandria ALEX

Alex-ID: agm021637726 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TbPr3Er2
Alex-ID
agm021637726
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
401.73
ų
Cell a
9.5796
Å
Cell b
9.5796
Å
Cell c
11.7318
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr3Er2
Tb
2.00 · 16.7%
Pr
6.00 · 50.0%
Er
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
0.0007
eV/atom
Corrected total energy
-56.2110
eV
Raw total energy
-56.2110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
13.0455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_230_spg63

Decomposition

Tb5Pr3 Tb2PrEr6 Pr

Computed at

2025-03-07 07:18:08

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: agm021637726).

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 agm021637726
data_agm021637726
_cell_length_a     9.57956
_cell_length_b     9.57956
_cell_length_c     11.73184
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.09017
_cell_volume       401.73250
_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 0.05567 0.94433 0.75000 1.00000
  Tb2 Tb 0.94433 0.05567 0.25000 1.00000
  Pr1 Pr 0.83448 0.16552 0.49644 1.00000
  Pr2 Pr 0.16552 0.83448 0.50356 1.00000
  Pr3 Pr 0.16552 0.83448 0.99644 1.00000
  Pr4 Pr 0.83448 0.16552 0.00356 1.00000
  Pr5 Pr 0.38932 0.61068 0.75000 1.00000
  Pr6 Pr 0.61068 0.38932 0.25000 1.00000
  Er1 Er 0.72133 0.27867 0.75000 1.00000
  Er2 Er 0.27867 0.72133 0.25000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Er4 Er 0.50000 0.50000 0.00000 1.00000
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