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Tb2Pr3Er2

Alexandria ALEX

Alex-ID: agm009459740 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pr3Er2
Alex-ID
agm009459740
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.10
ų
Cell a
8.0795
Å
Cell b
8.0795
Å
Cell c
8.8437
Å
α angle
68.63
°
β angle
111.37
°
γ angle
154.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr3Er2
Tb
2.00 · 28.6%
Pr
3.00 · 42.9%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
0.0222
eV/atom
Corrected total energy
-32.5866
eV
Raw total energy
-32.5866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_99_spg12

Decomposition

Tb5Pr3 Tb2PrEr6 Pr

Computed at

2025-05-21 18:59:33

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: agm009459740).

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 agm009459740
data_agm009459740
_cell_length_a     8.07950
_cell_length_b     8.07950
_cell_length_c     8.84366
_cell_angle_alpha  68.63366
_cell_angle_beta   111.36634
_cell_angle_gamma  154.19410
_cell_volume       233.09787
_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 0.85859 0.14141 0.56983 1.00000
  Tb2 Tb 0.14141 0.85859 0.43017 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.71676 0.28324 0.14832 1.00000
  Pr3 Pr 0.28324 0.71676 0.85168 1.00000
  Er1 Er 0.56915 0.43085 0.70863 1.00000
  Er2 Er 0.43085 0.56915 0.29137 1.00000
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