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Tb2Pr4Er3

Alexandria ALEX

Alex-ID: agm003333669 · Space group: C2/c (#15)

Basic Information

Formula
Tb2Pr4Er3
Alex-ID
agm003333669
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
603.89
ų
Cell a
6.4064
Å
Cell b
9.9044
Å
Cell c
9.9044
Å
α angle
74.65
°
β angle
93.83
°
γ angle
93.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr4Er3
Tb
4.00 · 22.2%
Pr
8.00 · 44.4%
Er
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1478
eV/atom
Formation energy
0.1447
eV/atom
Corrected total energy
-81.5732
eV
Raw total energy
-81.5732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
27.1136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_283_spg15

Decomposition

Tb5Pr3 Tb2PrEr6 Pr

Computed at

2022-01-30 02:58:29.820424

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: agm003333669).

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 agm003333669
data_agm003333669
_cell_length_a     6.40639
_cell_length_b     9.90442
_cell_length_c     9.90442
_cell_angle_alpha  74.65065
_cell_angle_beta   93.83421
_cell_angle_gamma  93.83422
_cell_volume       603.88722
_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 0.39879 0.12892 0.36470 1.00000
  Tb2 Tb 0.10121 0.63530 0.87109 1.00000
  Tb3 Tb 0.60121 0.87108 0.63530 1.00000
  Tb4 Tb 0.89879 0.36470 0.12891 1.00000
  Pr1 Pr 0.47946 0.81346 0.30802 1.00000
  Pr2 Pr 0.02054 0.69198 0.18654 1.00000
  Pr3 Pr 0.52054 0.18654 0.69198 1.00000
  Pr4 Pr 0.97946 0.30802 0.81346 1.00000
  Pr5 Pr 0.92080 0.18346 0.47037 1.00000
  Pr6 Pr 0.57920 0.52963 0.81654 1.00000
  Pr7 Pr 0.07920 0.81654 0.52963 1.00000
  Pr8 Pr 0.42080 0.47037 0.18346 1.00000
  Er1 Er 0.91793 0.02392 0.17348 1.00000
  Er2 Er 0.58207 0.82652 0.97608 1.00000
  Er3 Er 0.08207 0.97608 0.82652 1.00000
  Er4 Er 0.41793 0.17348 0.02392 1.00000
  Er5 Er 0.25000 0.48025 0.51975 1.00000
  Er6 Er 0.75000 0.51975 0.48025 1.00000
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