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Tb5PrYSc2

Alexandria ALEX

Alex-ID: agm005152707 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tb5PrYSc2
Alex-ID
agm005152707
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
570.43
ų
Cell a
5.6198
Å
Cell b
11.2284
Å
Cell c
9.3370
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5PrYSc2
Tb
10.00 · 55.6%
Pr
2.00 · 11.1%
Y
2.00 · 11.1%
Sc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1779
eV/atom
Formation energy
0.1739
eV/atom
Corrected total energy
-91.0126
eV
Raw total energy
-91.0126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0299
eV
DOS at Fermi level
27.0062
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Tb5Y PrY2 Tb5Pr Sc

Computed at

2023-01-19 13:53:53.770550

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: agm005152707).

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 agm005152707
data_agm005152707
_cell_length_a     5.61981
_cell_length_b     11.22835
_cell_length_c     9.33703
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.49237
_cell_volume       570.43123
_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 0.39239 0.78479 0.04646 1.00000
  Tb2 Tb 0.73458 0.46916 0.83309 1.00000
  Tb3 Tb 0.46779 0.93559 0.74878 1.00000
  Tb4 Tb 0.30786 0.61572 0.72010 1.00000
  Tb5 Tb 0.99288 0.98577 0.51824 1.00000
  Tb6 Tb 0.60761 0.21521 0.54646 1.00000
  Tb7 Tb 0.26542 0.53084 0.33309 1.00000
  Tb8 Tb 0.53221 0.06441 0.24878 1.00000
  Tb9 Tb 0.69214 0.38428 0.22010 1.00000
  Tb10 Tb 0.00712 0.01423 0.01824 1.00000
  Pr1 Pr 0.81570 0.63140 0.51839 1.00000
  Pr2 Pr 0.18430 0.36860 0.01839 1.00000
  Y1 Y 0.59670 0.19340 0.91784 1.00000
  Y2 Y 0.40330 0.80660 0.41784 1.00000
  Sc1 Sc 0.88669 0.77338 0.82569 1.00000
  Sc2 Sc 0.14057 0.28114 0.69538 1.00000
  Sc3 Sc 0.11331 0.22662 0.32569 1.00000
  Sc4 Sc 0.85943 0.71886 0.19538 1.00000
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