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Tb2Pr4DyHo

Alexandria ALEX

Alex-ID: agm004867752 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb2Pr4DyHo
Alex-ID
agm004867752
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
270.37
ų
Cell a
5.1885
Å
Cell b
5.1555
Å
Cell c
11.3476
Å
α angle
62.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr4DyHo
Tb
2.00 · 25.0%
Pr
4.00 · 50.0%
Dy
1.00 · 12.5%
Ho
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
0.0188
eV/atom
Corrected total energy
-37.4320
eV
Raw total energy
-37.4320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
10.4223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Pr2Ho7 Tb2Pr3Dy Pr

Computed at

2023-01-28 10:19:03.108693

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: agm004867752).

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 agm004867752
data_agm004867752
_cell_length_a     5.18848
_cell_length_b     5.15554
_cell_length_c     11.34758
_cell_angle_alpha  62.96519
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99985
_cell_volume       270.37359
_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 0.75047 0.74958 1.00000
  Pr2 Pr 1.00000 0.24954 0.25042 1.00000
  Pr3 Pr 0.50000 0.74997 0.25017 1.00000
  Pr4 Pr 0.50000 0.25003 0.74983 1.00000
  Dy1 Dy 0.50000 0.50000 1.00000 1.00000
  Ho1 Ho 0.00000 0.49999 0.50000 1.00000
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