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Tb4Pr2SmEr2

Alexandria ALEX

Alex-ID: agm004569640 · Space group: P-1 (#2)

Basic Information

Formula
Tb4Pr2SmEr2
Alex-ID
agm004569640
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
296.82
ų
Cell a
6.8786
Å
Cell b
9.9267
Å
Cell c
6.6459
Å
α angle
121.24
°
β angle
126.95
°
γ angle
59.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pr2SmEr2
Tb
4.00 · 44.4%
Pr
2.00 · 22.2%
Sm
1.00 · 11.1%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
0.0822
eV/atom
Corrected total energy
-41.2062
eV
Raw total energy
-41.2062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.2982
Total magnetisation
-0.0026
μB

Additional Information

Prototype ID

AB2C2D4_213_spg12

Decomposition

Tb4SmEr Tb5Pr Tb2SmEr6 Tb4Pr3Sm

Computed at

2022-06-19 20:27:27.617691

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: agm004569640).

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 agm004569640
data_agm004569640
_cell_length_a     6.87860
_cell_length_b     9.92670
_cell_length_c     6.64590
_cell_angle_alpha  121.23821
_cell_angle_beta   126.94846
_cell_angle_gamma  59.37380
_cell_volume       296.81928
_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 0.73895 0.88473 0.20133 1.00000
  Tb2 Tb 0.61968 0.76003 0.50715 1.00000
  Tb3 Tb 0.26105 0.11527 0.79867 1.00000
  Tb4 Tb 0.38032 0.23997 0.49285 1.00000
  Pr1 Pr 0.27036 0.65777 0.60115 1.00000
  Pr2 Pr 0.72964 0.34223 0.39885 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.82200 0.44502 0.03624 1.00000
  Er2 Er 0.17800 0.55498 0.96376 1.00000
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