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Tb2PrEr4Th

Alexandria ALEX

Alex-ID: agm004867643 · Space group: P4/mmm (#123)

Basic Information

Formula
Tb2PrEr4Th
Alex-ID
agm004867643
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
254.73
ų
Cell a
5.0736
Å
Cell b
5.0577
Å
Cell c
11.1404
Å
α angle
63.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PrEr4Th
Tb
2.00 · 25.0%
Pr
1.00 · 12.5%
Er
4.00 · 50.0%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
0.0311
eV/atom
Corrected total energy
-39.4737
eV
Raw total energy
-39.4737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5609
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Tb2PrEr6 Tb5Pr3 Tb5Pr Er2Th

Computed at

2023-02-08 00:22:54.010002

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: agm004867643).

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 agm004867643
data_agm004867643
_cell_length_a     5.07364
_cell_length_b     5.05772
_cell_length_c     11.14038
_cell_angle_alpha  63.00774
_cell_angle_beta   89.99978
_cell_angle_gamma  89.99979
_cell_volume       254.73296
_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 0.50000 0.50000 1.00000 1.00000
  Er1 Er 0.00000 0.75479 0.74522 1.00000
  Er2 Er 1.00000 0.24522 0.25477 1.00000
  Er3 Er 0.50000 0.74437 0.25512 1.00000
  Er4 Er 0.50000 0.25563 0.74488 1.00000
  Th1 Th 0.00000 0.49999 0.50000 1.00000
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