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Tb3(PrCd)4

Alexandria ALEX

Alex-ID: agm003378044 · Space group: Immm (#71)

Basic Information

Formula
Tb3(PrCd)4
Alex-ID
agm003378044
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
335.60
ų
Cell a
3.5943
Å
Cell b
9.3457
Å
Cell c
11.1748
Å
α angle
114.72
°
β angle
99.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(PrCd)4
Tb
3.00 · 27.3%
Pr
4.00 · 36.4%
Cd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1063
eV/atom
Formation energy
-0.1247
eV/atom
Corrected total energy
-38.0987
eV
Raw total energy
-38.0987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4203
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

TbPrCd PrCd

Computed at

2022-02-09 02:00:38.579910

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: agm003378044).

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 agm003378044
data_agm003378044
_cell_length_a     3.59431
_cell_length_b     9.34574
_cell_length_c     11.17485
_cell_angle_alpha  114.71845
_cell_angle_beta   99.25458
_cell_angle_gamma  90.00000
_cell_volume       335.59868
_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 0.09722 0.09722 0.19443 1.00000
  Tb2 Tb 0.90278 0.90278 0.80557 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Pr1 Pr 0.34339 0.16792 0.68677 1.00000
  Pr2 Pr 0.65661 0.48115 0.31323 1.00000
  Pr3 Pr 0.65661 0.83208 0.31323 1.00000
  Pr4 Pr 0.34339 0.51885 0.68677 1.00000
  Cd1 Cd 0.27199 0.77199 0.54398 1.00000
  Cd2 Cd 0.72801 0.22801 0.45602 1.00000
  Cd3 Cd 0.50000 0.79414 1.00000 1.00000
  Cd4 Cd 0.50000 0.20586 0.00000 1.00000
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