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Tb2Pr3TmSb6

Alexandria ALEX

Alex-ID: agm035334584 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pr3TmSb6
Alex-ID
agm035334584
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.74
ų
Cell a
9.9869
Å
Cell b
9.9869
Å
Cell c
8.9362
Å
α angle
77.15
°
β angle
102.85
°
γ angle
154.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr3TmSb6
Tb
2.00 · 16.7%
Pr
3.00 · 25.0%
Tm
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-1.1511
eV/atom
Corrected total energy
-66.6354
eV
Raw total energy
-66.6354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
1.5734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TbTm3Sb4 Tb3TmSb4 PrSb

Computed at

2025-01-25 02:37:44

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: agm035334584).

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 agm035334584
data_agm035334584
_cell_length_a     9.98690
_cell_length_b     9.98690
_cell_length_c     8.93623
_cell_angle_alpha  77.14685
_cell_angle_beta   102.85315
_cell_angle_gamma  154.12158
_cell_volume       378.74319
_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 0.16636 0.83364 0.83295 1.00000
  Tb2 Tb 0.83364 0.16636 0.16705 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.16720 0.83280 0.33360 1.00000
  Pr3 Pr 0.83280 0.16720 0.66640 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.66314 0.33686 0.58798 1.00000
  Sb2 Sb 0.33108 0.66892 0.92221 1.00000
  Sb3 Sb 0.33686 0.66314 0.41202 1.00000
  Sb4 Sb 0.99810 0.00190 0.25872 1.00000
  Sb5 Sb 0.00190 0.99810 0.74128 1.00000
  Sb6 Sb 0.66892 0.33108 0.07779 1.00000
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