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Tb2PrCo4

Alexandria ALEX

Alex-ID: agm014792570 · Space group: Immm (#71)

Basic Information

Formula
Tb2PrCo4
Alex-ID
agm014792570
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
137.26
ų
Cell a
8.8332
Å
Cell b
8.8332
Å
Cell c
8.8332
Å
α angle
154.27
°
β angle
152.65
°
γ angle
37.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PrCo4
Tb
2.00 · 28.6%
Pr
1.00 · 14.3%
Co
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-0.1265
eV/atom
Corrected total energy
-43.4294
eV
Raw total energy
-43.4294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
6.5410
Total magnetisation
2.3992
μB

Additional Information

Prototype ID

AB2C4_74_spg44

Decomposition

Tb2Co3 PrCo

Computed at

2025-06-11 09:57:52

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: agm014792570).

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 agm014792570
data_agm014792570
_cell_length_a     8.83323
_cell_length_b     8.83323
_cell_length_c     8.83323
_cell_angle_alpha  154.27130
_cell_angle_beta   152.64699
_cell_angle_gamma  37.90298
_cell_volume       137.26040
_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 0.31248 0.81248 0.50000 1.00000
  Tb2 Tb 0.68752 0.18752 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.13652 0.63652 0.50000 1.00000
  Co2 Co 0.86348 0.36348 0.50000 1.00000
  Co3 Co 0.07044 0.07044 0.00000 1.00000
  Co4 Co 0.92956 0.92956 0.00000 1.00000
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