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Tb2Pr2NdEr4

Alexandria ALEX

Alex-ID: agm033296189 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pr2NdEr4
Alex-ID
agm033296189
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.98
ų
Cell a
9.5604
Å
Cell b
9.5604
Å
Cell c
9.5944
Å
α angle
64.72
°
β angle
115.28
°
γ angle
158.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr2NdEr4
Tb
2.00 · 22.2%
Pr
2.00 · 22.2%
Nd
1.00 · 11.1%
Er
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.0031
eV/atom
Corrected total energy
-41.8846
eV
Raw total energy
-41.8846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3674
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D4_193_spg12

Decomposition

Tb4Pr3Nd Tb2NdEr6 Pr(NdEr3)2 Pr

Computed at

2024-12-20 08:14:06

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: agm033296189).

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 agm033296189
data_agm033296189
_cell_length_a     9.56041
_cell_length_b     9.56041
_cell_length_c     9.59437
_cell_angle_alpha  64.72345
_cell_angle_beta   115.27655
_cell_angle_gamma  158.22292
_cell_volume       292.97570
_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 0.85281 0.14719 0.83779 1.00000
  Tb2 Tb 0.14719 0.85281 0.16221 1.00000
  Pr1 Pr 0.33372 0.66628 0.49881 1.00000
  Pr2 Pr 0.66628 0.33372 0.50119 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.81425 0.18575 0.16189 1.00000
  Er2 Er 0.18575 0.81425 0.83811 1.00000
  Er3 Er 0.51954 0.48046 0.83664 1.00000
  Er4 Er 0.48046 0.51954 0.16336 1.00000
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