Navigation

HEAS Data Platform · Materials Science Database

TmPuBr2

Alexandria ALEX

Alex-ID: agm001997295 · Space group: R-3m (#166)

Basic Information

Formula
TmPuBr2
Alex-ID
agm001997295
Elements
3
Sites
4
Space group
R-3m (#166)
Crystal system
trigonal
Volume
118.92
ų
Cell a
3.7041
Å
Cell b
3.7041
Å
Cell c
10.2343
Å
α angle
79.57
°
β angle
79.57
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPuBr2
Tm
1.00 · 25.0%
Br
2.00 · 50.0%
Pu
1.00 · 25.0%

Energy & Stability

Energy above hull
0.4099
eV/atom
Formation energy
-0.8420
eV/atom
Corrected total energy
-25.5174
eV
Raw total energy
-25.5174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9924
Total magnetisation
6.4760
μB

Additional Information

Prototype ID

ABC2_83_spg166

Decomposition

Tm Pu TmBr3

Computed at

2022-05-11 04:55:25

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: agm001997295).

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 agm001997295
data_agm001997295
_cell_length_a     3.70405
_cell_length_b     3.70405
_cell_length_c     10.23430
_cell_angle_alpha  79.57415
_cell_angle_beta   79.57415
_cell_angle_gamma  60.00000
_cell_volume       118.91833
_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 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.09406 0.09406 0.71783 1.00000
  Br2 Br 0.90594 0.90594 0.28217 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
Get direct link