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Tb4Y9Pu

Alexandria ALEX

Alex-ID: agm006046554 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Tb4Y9Pu
Alex-ID
agm006046554
Elements
3
Sites
28
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
912.06
ų
Cell a
11.0020
Å
Cell b
9.7839
Å
Cell c
9.7839
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Y9Pu
Tb
8.00 · 28.6%
Y
18.00 · 64.3%
Pu
2.00 · 7.1%

Energy & Stability

Energy above hull
0.1795
eV/atom
Formation energy
0.1755
eV/atom
Corrected total energy
-177.1427
eV
Raw total energy
-177.1427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
53.2445
Total magnetisation
11.1202
μB

Additional Information

Prototype ID

AB4C9_2_spg194

Decomposition

Tb2Y7 Tb5Y Pu

Computed at

2023-08-07 11:51:00.699416

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: agm006046554).

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 agm006046554
data_agm006046554
_cell_length_a     11.00204
_cell_length_b     9.78386
_cell_length_c     9.78386
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       912.06234
_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 0.25000 0.11282 0.22563 1.00000
  Tb2 Tb 0.25000 0.11282 0.88718 1.00000
  Tb3 Tb 0.25000 0.77437 0.88718 1.00000
  Tb4 Tb 0.75000 0.88718 0.77437 1.00000
  Tb5 Tb 0.75000 0.88718 0.11282 1.00000
  Tb6 Tb 0.75000 0.22563 0.11282 1.00000
  Tb7 Tb 0.00000 0.00000 0.00000 1.00000
  Tb8 Tb 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.03449 0.79031 0.58063 1.00000
  Y2 Y 0.03449 0.79031 0.20969 1.00000
  Y3 Y 0.03449 0.41937 0.20969 1.00000
  Y4 Y 0.96551 0.20969 0.41937 1.00000
  Y5 Y 0.96551 0.20969 0.79031 1.00000
  Y6 Y 0.96551 0.58063 0.79031 1.00000
  Y7 Y 0.53449 0.20969 0.41937 1.00000
  Y8 Y 0.53449 0.20969 0.79031 1.00000
  Y9 Y 0.53449 0.58063 0.79031 1.00000
  Y10 Y 0.46551 0.79031 0.58063 1.00000
  Y11 Y 0.46551 0.79031 0.20969 1.00000
  Y12 Y 0.46551 0.41937 0.20969 1.00000
  Y13 Y 0.25000 0.46293 0.92585 1.00000
  Y14 Y 0.25000 0.46293 0.53707 1.00000
  Y15 Y 0.25000 0.07415 0.53707 1.00000
  Y16 Y 0.75000 0.53707 0.07415 1.00000
  Y17 Y 0.75000 0.53707 0.46293 1.00000
  Y18 Y 0.75000 0.92585 0.46293 1.00000
  Pu1 Pu 0.25000 0.66667 0.33333 1.00000
  Pu2 Pu 0.75000 0.33333 0.66667 1.00000
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