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Tb4Pr3Er

Alexandria ALEX

Alex-ID: agm006007752 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Tb4Pr3Er
Alex-ID
agm006007752
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
270.33
ų
Cell a
3.5046
Å
Cell b
8.9804
Å
Cell c
8.9804
Å
α angle
81.93
°
β angle
78.75
°
γ angle
78.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pr3Er
Pr
3.00 · 37.5%
Tb
4.00 · 50.0%
Er
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
0.1274
eV/atom
Corrected total energy
-36.4247
eV
Raw total energy
-36.4247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
11.3436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_380_spg71

Decomposition

Tb5Pr3 Tb2PrEr6 Pr

Computed at

2023-10-03 15:26:07.268344

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: agm006007752).

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 agm006007752
data_agm006007752
_cell_length_a     3.50455
_cell_length_b     8.98042
_cell_length_c     8.98042
_cell_angle_alpha  81.92923
_cell_angle_beta   78.74818
_cell_angle_gamma  78.74817
_cell_volume       270.33164
_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
  Pr1 Pr 0.75756 0.24244 0.24244 1.00000
  Pr2 Pr 0.24244 0.75756 0.75756 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Tb1 Tb 0.63429 0.11091 0.62051 1.00000
  Tb2 Tb 0.36571 0.88909 0.37949 1.00000
  Tb3 Tb 0.36571 0.37949 0.88909 1.00000
  Tb4 Tb 0.63429 0.62051 0.11091 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
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