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Tb2(PrEr)5

Alexandria ALEX

Alex-ID: agm005649943 · Space group: C2/m (#12)

Basic Information

Formula
Tb2(PrEr)5
Alex-ID
agm005649943
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.41
ų
Cell a
5.0793
Å
Cell b
10.8085
Å
Cell c
8.0655
Å
α angle
98.56
°
β angle
71.65
°
γ angle
76.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(PrEr)5
Tb
2.00 · 16.7%
Pr
5.00 · 41.7%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
0.0220
eV/atom
Corrected total energy
-55.7341
eV
Raw total energy
-55.7341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
17.1884
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Tb5Pr3 Tb2PrEr6 Pr

Computed at

2023-06-19 06:15:04.096829

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: agm005649943).

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 agm005649943
data_agm005649943
_cell_length_a     5.07929
_cell_length_b     10.80845
_cell_length_c     8.06554
_cell_angle_alpha  98.55987
_cell_angle_beta   71.64665
_cell_angle_gamma  76.41023
_cell_volume       396.40736
_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 0.33249 0.50111 0.83390 1.00000
  Tb2 Tb 0.66751 0.49889 0.16610 1.00000
  Pr1 Pr 0.66746 0.25098 0.41411 1.00000
  Pr2 Pr 0.99878 0.25015 0.75229 1.00000
  Pr3 Pr 0.00122 0.74985 0.24771 1.00000
  Pr4 Pr 0.33254 0.74902 0.58589 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.66794 0.74781 0.91631 1.00000
  Er3 Er 0.33295 0.99991 0.33420 1.00000
  Er4 Er 0.66705 0.00009 0.66580 1.00000
  Er5 Er 0.33206 0.25219 0.08369 1.00000
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