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Tb4Pr2Nd

Alexandria ALEX

Alex-ID: agm024062802 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Pr2Nd
Alex-ID
agm024062802
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.16
ų
Cell a
6.2688
Å
Cell b
6.2688
Å
Cell c
8.0935
Å
α angle
82.65
°
β angle
97.35
°
γ angle
131.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pr2Nd
Tb
4.00 · 57.1%
Pr
2.00 · 28.6%
Nd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
0.0204
eV/atom
Corrected total energy
-32.7268
eV
Raw total energy
-32.7268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_467_spg139

Decomposition

Tb4Pr3Nd Tb5Pr Tb4PrNd3

Computed at

2025-05-08 05:20:51

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: agm024062802).

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 agm024062802
data_agm024062802
_cell_length_a     6.26879
_cell_length_b     6.26879
_cell_length_c     8.09347
_cell_angle_alpha  82.64783
_cell_angle_beta   97.35217
_cell_angle_gamma  131.68897
_cell_volume       235.16489
_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 0.28494 0.71506 0.35934 1.00000
  Tb2 Tb 0.71506 0.28494 0.64066 1.00000
  Tb3 Tb 0.42850 0.57150 0.78351 1.00000
  Tb4 Tb 0.57150 0.42850 0.21649 1.00000
  Pr1 Pr 0.85725 0.14275 0.07149 1.00000
  Pr2 Pr 0.14275 0.85725 0.92851 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
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