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Tb2Pr2Sb2C

Alexandria ALEX

Alex-ID: agm004543005 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb2Pr2Sb2C
Alex-ID
agm004543005
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
191.92
ų
Cell a
4.8260
Å
Cell b
4.8260
Å
Cell c
8.9190
Å
α angle
105.70
°
β angle
105.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr2Sb2C
Tb
2.00 · 28.6%
Pr
2.00 · 28.6%
Sb
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8214
eV/atom
Corrected total energy
-42.0511
eV
Raw total energy
-42.0511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.6961
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Tb2Pr2Sb2C

Computed at

2022-06-22 01:04:51.969040

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: agm004543005).

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 agm004543005
data_agm004543005
_cell_length_a     4.82597
_cell_length_b     4.82597
_cell_length_c     8.91898
_cell_angle_alpha  105.69671
_cell_angle_beta   105.69671
_cell_angle_gamma  90.00000
_cell_volume       191.91740
_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 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.16341 0.16341 0.32682 1.00000
  Pr2 Pr 0.83659 0.83659 0.67318 1.00000
  Sb1 Sb 0.36370 0.36370 0.72739 1.00000
  Sb2 Sb 0.63630 0.63630 0.27261 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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