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TbPr5Y2Th

Alexandria ALEX

Alex-ID: agm005154172 · Space group: Cmcm (#63)

Basic Information

Formula
TbPr5Y2Th
Alex-ID
agm005154172
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
638.84
ų
Cell a
5.4687
Å
Cell b
11.2856
Å
Cell c
10.6690
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr5Y2Th
Tb
2.00 · 11.1%
Pr
10.00 · 55.6%
Y
4.00 · 22.2%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1456
eV/atom
Formation energy
0.1399
eV/atom
Corrected total energy
-95.2835
eV
Raw total energy
-95.2835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
25.7955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Tb5Pr3 TbYTh2 PrY2 Pr

Computed at

2023-01-26 02:16:39.467023

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: agm005154172).

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 agm005154172
data_agm005154172
_cell_length_a     5.46868
_cell_length_b     11.28559
_cell_length_c     10.66897
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.02148
_cell_volume       638.84101
_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 0.60203 0.20407 0.00814 1.00000
  Tb2 Tb 0.39797 0.79593 0.50814 1.00000
  Pr1 Pr 0.37489 0.74978 0.00829 1.00000
  Pr2 Pr 0.72197 0.44394 0.81557 1.00000
  Pr3 Pr 0.49995 0.99990 0.75823 1.00000
  Pr4 Pr 0.27802 0.55603 0.70086 1.00000
  Pr5 Pr 0.00212 0.00424 0.50818 1.00000
  Pr6 Pr 0.62511 0.25022 0.50829 1.00000
  Pr7 Pr 0.27803 0.55606 0.31557 1.00000
  Pr8 Pr 0.50005 0.00010 0.25823 1.00000
  Pr9 Pr 0.72198 0.44397 0.20086 1.00000
  Pr10 Pr 0.99788 0.99576 0.00818 1.00000
  Y1 Y 0.88675 0.77350 0.75361 1.00000
  Y2 Y 0.11320 0.22640 0.76287 1.00000
  Y3 Y 0.11325 0.22650 0.25361 1.00000
  Y4 Y 0.88680 0.77360 0.26287 1.00000
  Th1 Th 0.78580 0.57161 0.50821 1.00000
  Th2 Th 0.21420 0.42839 0.00821 1.00000
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