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TbPm(PuTe2)2

Alexandria ALEX

Alex-ID: agm033761688 · Space group: Imma (#74)

Basic Information

Formula
TbPm(PuTe2)2
Alex-ID
agm033761688
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
489.89
ų
Cell a
8.8485
Å
Cell b
8.8485
Å
Cell c
8.8485
Å
α angle
120.05
°
β angle
119.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm(PuTe2)2
Tb
2.00 · 12.5%
Pm
2.00 · 12.5%
Pu
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-1.2485
eV/atom
Corrected total energy
-121.2029
eV
Raw total energy
-121.2029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
41.0603
Total magnetisation
-23.8679
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

PmPuTe2 TbPuTe2

Computed at

2025-01-25 08:13:51

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: agm033761688).

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 agm033761688
data_agm033761688
_cell_length_a     8.84849
_cell_length_b     8.84849
_cell_length_c     8.84849
_cell_angle_alpha  120.04573
_cell_angle_beta   119.95359
_cell_angle_gamma  90.00061
_cell_volume       489.88570
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Pu4 Pu 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.25384 0.75121 0.50263 1.00000
  Te2 Te 0.74858 0.75121 0.99737 1.00000
  Te3 Te 0.25142 0.24879 0.00263 1.00000
  Te4 Te 0.74616 0.24879 0.49737 1.00000
  Te5 Te 0.25129 0.24880 0.49751 1.00000
  Te6 Te 0.25129 0.75378 0.00249 1.00000
  Te7 Te 0.74871 0.24622 0.99751 1.00000
  Te8 Te 0.74871 0.75120 0.50249 1.00000
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