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Tb2Pr2ErTm2

Alexandria ALEX

Alex-ID: agm024566441 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb2Pr2ErTm2
Alex-ID
agm024566441
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.37
ų
Cell a
6.1816
Å
Cell b
6.1816
Å
Cell c
8.0016
Å
α angle
82.53
°
β angle
97.47
°
γ angle
131.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr2ErTm2
Tb
2.00 · 28.6%
Pr
2.00 · 28.6%
Er
1.00 · 14.3%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
0.0259
eV/atom
Corrected total energy
-32.1574
eV
Raw total energy
-32.1574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_136_spg164

Decomposition

Tb5Pr3 Pr ErTm2

Computed at

2025-05-27 01:54:28

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: agm024566441).

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 agm024566441
data_agm024566441
_cell_length_a     6.18162
_cell_length_b     6.18162
_cell_length_c     8.00162
_cell_angle_alpha  82.53190
_cell_angle_beta   97.46810
_cell_angle_gamma  131.58321
_cell_volume       226.37287
_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 0.28628 0.71372 0.85573 1.00000
  Tb2 Tb 0.71372 0.28628 0.14427 1.00000
  Pr1 Pr 0.42846 0.57154 0.28463 1.00000
  Pr2 Pr 0.57154 0.42846 0.71537 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.85629 0.14371 0.57126 1.00000
  Tm2 Tm 0.14371 0.85629 0.42874 1.00000
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