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Tb2Pr2Er3

Alexandria ALEX

Alex-ID: agm010021114 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb2Pr2Er3
Alex-ID
agm010021114
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.79
ų
Cell a
6.1753
Å
Cell b
6.1753
Å
Cell c
10.7717
Å
α angle
84.39
°
β angle
95.61
°
γ angle
146.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr2Er3
Tb
2.00 · 28.6%
Pr
2.00 · 28.6%
Er
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
0.0243
eV/atom
Corrected total energy
-32.3508
eV
Raw total energy
-32.3508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_206_spg12

Decomposition

Tb5Pr3 Tb2PrEr6 Pr

Computed at

2025-05-21 14:34:40

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: agm010021114).

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 agm010021114
data_agm010021114
_cell_length_a     6.17529
_cell_length_b     6.17529
_cell_length_c     10.77169
_cell_angle_alpha  84.38586
_cell_angle_beta   95.61414
_cell_angle_gamma  146.28886
_cell_volume       226.78587
_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 0.42948 0.57052 0.71146 1.00000
  Tb2 Tb 0.57052 0.42948 0.28854 1.00000
  Pr1 Pr 0.71422 0.28578 0.85346 1.00000
  Pr2 Pr 0.28578 0.71422 0.14654 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.14283 0.85717 0.56902 1.00000
  Er3 Er 0.85717 0.14283 0.43098 1.00000
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