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Tb2Pr3ErSb6

Alexandria ALEX

Alex-ID: agm035160797 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pr3ErSb6
Alex-ID
agm035160797
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.32
ų
Cell a
10.0030
Å
Cell b
10.0030
Å
Cell c
8.9401
Å
α angle
76.97
°
β angle
103.03
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr3ErSb6
Tb
2.00 · 16.7%
Pr
3.00 · 25.0%
Er
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-1.1539
eV/atom
Corrected total energy
-66.7608
eV
Raw total energy
-66.7608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
1.5813
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

TbEr3Sb4 Tb3ErSb4 PrSb

Computed at

2025-02-22 05:10:40

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: agm035160797).

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 agm035160797
data_agm035160797
_cell_length_a     10.00301
_cell_length_b     10.00301
_cell_length_c     8.94012
_cell_angle_alpha  76.96852
_cell_angle_beta   103.03148
_cell_angle_gamma  154.16005
_cell_volume       379.32070
_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 0.83100 0.16900 0.16546 1.00000
  Tb2 Tb 0.16900 0.83100 0.83454 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.16456 0.83544 0.33091 1.00000
  Pr3 Pr 0.83544 0.16456 0.66909 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.66507 0.33493 0.07522 1.00000
  Sb2 Sb 0.66751 0.33249 0.59001 1.00000
  Sb3 Sb 0.33493 0.66507 0.92478 1.00000
  Sb4 Sb 0.00392 0.99608 0.76124 1.00000
  Sb5 Sb 0.99608 0.00392 0.23876 1.00000
  Sb6 Sb 0.33249 0.66751 0.40999 1.00000
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