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Tb8(PrEr)3

Alexandria ALEX

Alex-ID: agm005693834 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Tb8(PrEr)3
Alex-ID
agm005693834
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
463.90
ų
Cell a
9.7072
Å
Cell b
9.7072
Å
Cell c
9.7072
Å
α angle
145.98
°
β angle
78.13
°
γ angle
112.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8(PrEr)3
Tb
8.00 · 57.1%
Pr
3.00 · 21.4%
Er
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1106
eV/atom
Formation energy
0.1063
eV/atom
Corrected total energy
-63.6103
eV
Raw total energy
-63.6103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
21.8831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Tb5Pr3 Tb2PrEr6 Tb5Pr

Computed at

2023-07-01 10:55:47.920926

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: agm005693834).

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 agm005693834
data_agm005693834
_cell_length_a     9.70723
_cell_length_b     9.70723
_cell_length_c     9.70723
_cell_angle_alpha  145.97904
_cell_angle_beta   78.13063
_cell_angle_gamma  112.13858
_cell_volume       463.89967
_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 0.11983 0.33959 0.78025 1.00000
  Tb2 Tb 0.88016 0.66041 0.21975 1.00000
  Tb3 Tb 0.55934 0.33959 0.21975 1.00000
  Tb4 Tb 0.44066 0.66041 0.78025 1.00000
  Tb5 Tb 0.76124 0.15891 0.60233 1.00000
  Tb6 Tb 0.23876 0.84109 0.39767 1.00000
  Tb7 Tb 0.55657 0.15891 0.39767 1.00000
  Tb8 Tb 0.44343 0.84109 0.60233 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.81797 0.00000 0.81797 1.00000
  Pr3 Pr 0.18203 0.00000 0.18203 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.20456 0.20456 0.00000 1.00000
  Er3 Er 0.79544 0.79544 0.00000 1.00000
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