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Tb3PrEr7

Alexandria ALEX

Alex-ID: agm003583733 · Space group: Immm (#71)

Basic Information

Formula
Tb3PrEr7
Alex-ID
agm003583733
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
357.49
ų
Cell a
5.7741
Å
Cell b
8.3842
Å
Cell c
8.3842
Å
α angle
83.38
°
β angle
110.20
°
γ angle
110.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PrEr7
Tb
3.00 · 27.3%
Pr
1.00 · 9.1%
Er
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2676
eV/atom
Formation energy
0.2628
eV/atom
Corrected total energy
-47.7304
eV
Raw total energy
-47.7304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_119_spg71

Decomposition

Tb5Er4 Tb2PrEr6 TbEr2

Computed at

2022-04-03 01:19:10.989587

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: agm003583733).

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 agm003583733
data_agm003583733
_cell_length_a     5.77415
_cell_length_b     8.38423
_cell_length_c     8.38423
_cell_angle_alpha  83.38005
_cell_angle_beta   110.20187
_cell_angle_gamma  110.20187
_cell_volume       357.48770
_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 0.00000 0.79253 0.20747 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 0.00000 0.20747 0.79253 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.20539 0.20487 0.20487 1.00000
  Er2 Er 0.28987 0.98288 0.59711 1.00000
  Er3 Er 0.71013 0.40289 0.01712 1.00000
  Er4 Er 0.28987 0.59711 0.98288 1.00000
  Er5 Er 0.00000 0.50000 0.50000 1.00000
  Er6 Er 0.71013 0.01712 0.40289 1.00000
  Er7 Er 0.79461 0.79513 0.79513 1.00000
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