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Tb3PrCd

Alexandria ALEX

Alex-ID: agm005772948 · Space group: Imm2 (#44)

Basic Information

Formula
Tb3PrCd
Alex-ID
agm005772948
Elements
3
Sites
5
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
156.61
ų
Cell a
3.5897
Å
Cell b
5.5919
Å
Cell c
8.4799
Å
α angle
109.25
°
β angle
102.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PrCd
Tb
3.00 · 60.0%
Pr
1.00 · 20.0%
Cd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0861
eV/atom
Formation energy
-0.0457
eV/atom
Corrected total energy
-19.8329
eV
Raw total energy
-19.8329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0270
eV
DOS at Fermi level
6.7487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5315_spg8

Decomposition

Tb5Pr3 Tb2Cd Pr

Computed at

2023-07-03 05:04:41.252101

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: agm005772948).

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 agm005772948
data_agm005772948
_cell_length_a     3.58971
_cell_length_b     5.59189
_cell_length_c     8.47994
_cell_angle_alpha  109.25136
_cell_angle_beta   102.21961
_cell_angle_gamma  90.00000
_cell_volume       156.61105
_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 0.92304 0.42304 0.84608 1.00000
  Tb2 Tb 0.35225 0.85225 0.70451 1.00000
  Tb3 Tb 0.23303 0.23303 0.46606 1.00000
  Pr1 Pr 0.63702 0.63702 0.27404 1.00000
  Cd1 Cd 0.03165 0.03165 0.06331 1.00000
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