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TbPr3Cd2

Alexandria ALEX

Alex-ID: agm005609392 · Space group: P4/mmm (#123)

Basic Information

Formula
TbPr3Cd2
Alex-ID
agm005609392
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
186.39
ų
Cell a
3.7992
Å
Cell b
3.7992
Å
Cell c
12.9131
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr3Cd2
Tb
1.00 · 16.7%
Pr
3.00 · 50.0%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.1876
eV/atom
Corrected total energy
-21.9570
eV
Raw total energy
-21.9569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
7.5039
Total magnetisation
0.2539
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

TbPrCd PrCd Pr

Computed at

2023-08-07 09:07:36.265665

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: agm005609392).

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 agm005609392
data_agm005609392
_cell_length_a     3.79923
_cell_length_b     3.79923
_cell_length_c     12.91310
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.38943
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.69033 1.00000
  Pr3 Pr 0.00000 0.00000 0.30967 1.00000
  Cd1 Cd 0.50000 0.50000 0.84348 1.00000
  Cd2 Cd 0.50000 0.50000 0.15652 1.00000
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