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Tb5(Er3Pu)2

Alexandria ALEX

Alex-ID: agm005671514 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Tb5(Er3Pu)2
Alex-ID
agm005671514
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
810.80
ų
Cell a
3.5123
Å
Cell b
11.4842
Å
Cell c
20.1013
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(Er3Pu)2
Tb
10.00 · 38.5%
Er
12.00 · 46.2%
Pu
4.00 · 15.4%

Energy & Stability

Energy above hull
0.1661
eV/atom
Formation energy
0.1623
eV/atom
Corrected total energy
-154.1851
eV
Raw total energy
-154.1851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
65.4167
Total magnetisation
-24.6558
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Tb5Er4 TbEr2 Pu

Computed at

2023-06-21 07:03:55.754778

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: agm005671514).

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 agm005671514
data_agm005671514
_cell_length_a     3.51228
_cell_length_b     11.48417
_cell_length_c     20.10127
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       810.79779
_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 0.50000 0.30314 0.44830 1.00000
  Tb2 Tb 0.50000 0.69686 0.55170 1.00000
  Tb3 Tb 0.50000 0.80314 0.05170 1.00000
  Tb4 Tb 0.50000 0.19686 0.94830 1.00000
  Tb5 Tb 0.50000 0.57681 0.27172 1.00000
  Tb6 Tb 0.50000 0.42319 0.72828 1.00000
  Tb7 Tb 0.50000 0.07681 0.22828 1.00000
  Tb8 Tb 0.50000 0.92319 0.77172 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.08271 0.36934 1.00000
  Er2 Er 0.00000 0.91729 0.63066 1.00000
  Er3 Er 0.00000 0.58271 0.13066 1.00000
  Er4 Er 0.00000 0.41729 0.86934 1.00000
  Er5 Er 0.50000 0.32663 0.14228 1.00000
  Er6 Er 0.50000 0.67337 0.85772 1.00000
  Er7 Er 0.50000 0.82663 0.35772 1.00000
  Er8 Er 0.50000 0.17337 0.64228 1.00000
  Er9 Er 0.00000 0.56307 0.41897 1.00000
  Er10 Er 0.00000 0.43693 0.58103 1.00000
  Er11 Er 0.00000 0.06307 0.08103 1.00000
  Er12 Er 0.00000 0.93693 0.91897 1.00000
  Pu1 Pu 0.00000 0.32704 0.29401 1.00000
  Pu2 Pu 0.00000 0.67296 0.70599 1.00000
  Pu3 Pu 0.00000 0.82704 0.20599 1.00000
  Pu4 Pu 0.00000 0.17296 0.79401 1.00000
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