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Tb2PrLu9

Alexandria ALEX

Alex-ID: agm101839519 · Space group: P6/mmm (#191)

Basic Information

Formula
Tb2PrLu9
Alex-ID
agm101839519
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
366.61
ų
Cell a
11.0332
Å
Cell b
11.0332
Å
Cell c
3.4769
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PrLu9
Tb
2.00 · 16.7%
Pr
1.00 · 8.3%
Lu
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
0.0510
eV/atom
Corrected total energy
-54.1263
eV
Raw total energy
-54.1263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
17.1881
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C9_251_spg65

Decomposition

Tb5Pr3 Lu Tb5Pr

Computed at

2025-05-23 22:44:16

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: agm101839519).

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 agm101839519
data_agm101839519
_cell_length_a     11.03323
_cell_length_b     11.03323
_cell_length_c     3.47686
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.98273
_cell_volume       366.60514
_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 0.33325 0.66675 0.50000 1.00000
  Tb2 Tb 0.66675 0.33325 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Lu1 Lu 0.17855 0.82145 0.00000 1.00000
  Lu2 Lu 0.00000 0.50000 0.50000 1.00000
  Lu3 Lu 0.50000 0.50000 0.50000 1.00000
  Lu4 Lu 0.17872 0.35736 0.00000 1.00000
  Lu5 Lu 0.82145 0.17855 0.00000 1.00000
  Lu6 Lu 0.35736 0.17872 0.00000 1.00000
  Lu7 Lu 0.82128 0.64264 0.00000 1.00000
  Lu8 Lu 0.50000 0.00000 0.50000 1.00000
  Lu9 Lu 0.64264 0.82128 0.00000 1.00000
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