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Tb2Pr4NdDy

Alexandria ALEX

Alex-ID: agm004866444 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Tb2Pr4NdDy
Alex-ID
agm004866444
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
274.61
ų
Cell a
3.6666
Å
Cell b
6.3236
Å
Cell c
12.0359
Å
α angle
79.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr4NdDy
Tb
2.00 · 25.0%
Pr
4.00 · 50.0%
Nd
1.00 · 12.5%
Dy
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
0.0182
eV/atom
Corrected total energy
-37.6311
eV
Raw total energy
-37.6311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
11.1905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_449_spg10

Decomposition

PrNd2 Tb2Pr3Dy Pr

Computed at

2022-07-19 11:37:42.533954

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: agm004866444).

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 agm004866444
data_agm004866444
_cell_length_a     3.66658
_cell_length_b     6.32360
_cell_length_c     12.03587
_cell_angle_alpha  79.74470
_cell_angle_beta   89.99970
_cell_angle_gamma  89.99982
_cell_volume       274.60574
_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 0.00000 0.00000 1.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.75135 0.74744 1.00000
  Pr2 Pr 1.00000 0.24865 0.25255 1.00000
  Pr3 Pr 0.50000 0.74990 0.25141 1.00000
  Pr4 Pr 0.50000 0.25010 0.74859 1.00000
  Nd1 Nd 0.50000 0.50000 1.00000 1.00000
  Dy1 Dy 0.00000 0.49999 0.50000 1.00000
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