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TmPuSb

Alexandria ALEX

Alex-ID: agm005665489 · Space group: P4/nmm (#129)

Basic Information

Formula
TmPuSb
Alex-ID
agm005665489
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
159.53
ų
Cell a
4.2916
Å
Cell b
4.2916
Å
Cell c
8.6619
Å
α angle
90.02
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPuSb
Tm
2.00 · 33.3%
Pu
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.6691
eV/atom
Corrected total energy
-49.8660
eV
Raw total energy
-49.8660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
11.2124
Total magnetisation
11.2181
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

Pu TmSb

Computed at

2023-06-19 12:23:21.237081

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: agm005665489).

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 agm005665489
data_agm005665489
_cell_length_a     4.29155
_cell_length_b     4.29155
_cell_length_c     8.66193
_cell_angle_alpha  90.02111
_cell_angle_beta   89.97888
_cell_angle_gamma  89.99989
_cell_volume       159.53023
_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
  Tm1 Tm 0.25031 0.74969 0.64588 1.00000
  Tm2 Tm 0.74969 0.25031 0.35412 1.00000
  Pu1 Pu 0.75030 0.75030 0.00000 1.00000
  Pu2 Pu 0.24970 0.24970 0.00000 1.00000
  Sb1 Sb 0.75028 0.24972 0.70924 1.00000
  Sb2 Sb 0.24972 0.75028 0.29076 1.00000
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