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Tb3PrCd4

Alexandria ALEX

Alex-ID: agm005936033 · Space group: P4/mmm (#123)

Basic Information

Formula
Tb3PrCd4
Alex-ID
agm005936033
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
435.60
ų
Cell a
5.3307
Å
Cell b
7.6625
Å
Cell c
10.6643
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PrCd4
Pr
2.00 · 12.5%
Tb
6.00 · 37.5%
Cd
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.3092
eV/atom
Corrected total energy
-49.6968
eV
Raw total energy
-49.6968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9356
Total magnetisation
2.1586
μB

Additional Information

Prototype ID

AB3C4_767_spg123

Decomposition

PrCd TbCd

Computed at

2023-09-20 08:34:38.060606

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: agm005936033).

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 agm005936033
data_agm005936033
_cell_length_a     5.33075
_cell_length_b     7.66250
_cell_length_c     10.66431
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       435.60357
_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
  Pr1 Pr 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.50094 0.00000 0.75000 1.00000
  Tb4 Tb 0.49906 0.00000 0.25000 1.00000
  Tb5 Tb 0.50092 0.50000 0.75000 1.00000
  Tb6 Tb 0.49908 0.50000 0.25000 1.00000
  Cd1 Cd 0.50000 0.75873 0.00000 1.00000
  Cd2 Cd 0.50000 0.75873 0.50000 1.00000
  Cd3 Cd 0.50000 0.24127 0.00000 1.00000
  Cd4 Cd 0.50000 0.24127 0.50000 1.00000
  Cd5 Cd 0.00117 0.75867 0.75000 1.00000
  Cd6 Cd 0.99883 0.75867 0.25000 1.00000
  Cd7 Cd 0.99883 0.24133 0.25000 1.00000
  Cd8 Cd 0.00117 0.24133 0.75000 1.00000
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