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Tb8Pr3Y2

Alexandria ALEX

Alex-ID: agm005604336 · Space group: C2/m (#12)

Basic Information

Formula
Tb8Pr3Y2
Alex-ID
agm005604336
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
432.77
ų
Cell a
5.6229
Å
Cell b
6.8388
Å
Cell c
11.8464
Å
α angle
78.29
°
β angle
103.73
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Pr3Y2
Tb
8.00 · 61.5%
Pr
3.00 · 23.1%
Y
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0911
eV/atom
Formation energy
0.0857
eV/atom
Corrected total energy
-63.2227
eV
Raw total energy
-63.2227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_367_spg12

Decomposition

Tb5Pr3 PrY2 Tb5Pr

Computed at

2023-06-16 16:46:41.212846

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: agm005604336).

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 agm005604336
data_agm005604336
_cell_length_a     5.62290
_cell_length_b     6.83880
_cell_length_c     11.84637
_cell_angle_alpha  78.29106
_cell_angle_beta   103.72560
_cell_angle_gamma  90.00731
_cell_volume       432.76911
_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 0.07690 0.40701 0.15368 1.00000
  Tb2 Tb 0.92310 0.59299 0.84632 1.00000
  Tb3 Tb 0.17840 0.73345 0.35600 1.00000
  Tb4 Tb 0.82160 0.26655 0.64400 1.00000
  Tb5 Tb 0.37679 0.98856 0.75435 1.00000
  Tb6 Tb 0.33162 0.52753 0.66381 1.00000
  Tb7 Tb 0.66838 0.47247 0.33619 1.00000
  Tb8 Tb 0.62321 0.01144 0.24565 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.48860 0.28841 0.97732 1.00000
  Pr3 Pr 0.51140 0.71159 0.02268 1.00000
  Y1 Y 0.77015 0.81446 0.54039 1.00000
  Y2 Y 0.22985 0.18554 0.45961 1.00000
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