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TbPr3Er7

Alexandria ALEX

Alex-ID: agm005980752 · Space group: P-1 (#2)

Basic Information

Formula
TbPr3Er7
Alex-ID
agm005980752
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
362.27
ų
Cell a
6.6794
Å
Cell b
8.5993
Å
Cell c
6.5061
Å
α angle
81.65
°
β angle
95.17
°
γ angle
80.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr3Er7
Tb
1.00 · 9.1%
Pr
3.00 · 27.3%
Er
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1284
eV/atom
Formation energy
0.1249
eV/atom
Corrected total energy
-49.5499
eV
Raw total energy
-49.5499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3883
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_251_spg2

Decomposition

Tb(PrEr3)2 Pr2Er7 Pr

Computed at

2023-08-12 09:13:41.767033

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: agm005980752).

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 agm005980752
data_agm005980752
_cell_length_a     6.67942
_cell_length_b     8.59927
_cell_length_c     6.50610
_cell_angle_alpha  81.65430
_cell_angle_beta   95.17390
_cell_angle_gamma  80.58701
_cell_volume       362.26976
_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 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.06238 0.83642 0.19832 1.00000
  Pr2 Pr 0.50000 0.00000 0.00000 1.00000
  Pr3 Pr 0.93762 0.16358 0.80168 1.00000
  Er1 Er 0.77494 0.21443 0.27898 1.00000
  Er2 Er 0.70847 0.85450 0.56110 1.00000
  Er3 Er 0.26736 0.41959 0.01269 1.00000
  Er4 Er 0.73264 0.58041 0.98731 1.00000
  Er5 Er 0.00000 0.50000 0.50000 1.00000
  Er6 Er 0.29153 0.14550 0.43890 1.00000
  Er7 Er 0.22506 0.78557 0.72102 1.00000
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